1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

C100H114F6N20O15 — CID 158664086

IUPAC1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESC#Cc1ccc(OC2(C)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.CC1(Oc2ccc(OC(F)F)cc2)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)C1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(C)cc3F)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)cc(F)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C29H33N5O3.C28H33F2N5O4.C22H25F2N5O4.C21H23F2N5O4/c1-3-20-4-8-23(9-5-20)37-28(2)18-33(19-28)22-10-12-29(13-11-22,14-15-30)34-17-24(27(31)36)25(32-34)16-26(35)21-6-7-21;1-27(39-21-6-4-20(5-7-21)38-26(29)30)16-34(17-27)19-8-10-28(11-9-19,12-13-31)35-15-22(25(32)37)23(33-35)14-24(36)18-2-3-18;1-13-7-16(23)14(8-18(13)30)10-28-6-4-22(3-5-25,19(24)12-28)29-11-15(21(26)32)17(27-29)9-20(31)33-2;1-32-19(30)9-17-16(20(25)31)11-28(26-17)21(2-4-24)3-5-27(12-18(21)23)10-13-6-14(22)8-15(29)7-13/h1,4-5,8-9,17,21-22H,6-7,10-14,16,18-19H2,2H3,(H2,31,36);4-7,15,18-19,26H,2-3,8-12,14,16-17H2,1H3,(H2,32,37);7-8,11,19,30H,3-4,6,9-10,12H2,1-2H3,(H2,26,32);6-8,11,18,29H,2-3,5,9-10,12H2,1H3,(H2,25,31)
InChIKeyIDDAWGCHAFMHPH-UHFFFAOYSA-N
MW1950.12 g/mol
LogP10.10
Rot. Bonds34

About 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate

1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (PubChem CID 158664086) has the molecular formula C100H114F6N20O15 and a molecular weight of 1950.12 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
PubChem CID158664086
Molecular FormulaC100H114F6N20O15
Molecular Weight1950.12 g/mol
Exact Mass1948.87
IUPAC Name1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate
SMILESC#Cc1ccc(OC2(C)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.CC1(Oc2ccc(OC(F)F)cc2)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)C1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(C)cc3F)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)cc(F)c3)CC2F)cc1C(N)=O
InChIInChI=1S/C29H33N5O3.C28H33F2N5O4.C22H25F2N5O4.C21H23F2N5O4/c1-3-20-4-8-23(9-5-20)37-28(2)18-33(19-28)22-10-12-29(13-11-22,14-15-30)34-17-24(27(31)36)25(32-34)16-26(35)21-6-7-21;1-27(39-21-6-4-20(5-7-21)38-26(29)30)16-34(17-27)19-8-10-28(11-9-19,12-13-31)35-15-22(25(32)37)23(33-35)14-24(36)18-2-3-18;1-13-7-16(23)14(8-18(13)30)10-28-6-4-22(3-5-25,19(24)12-28)29-11-15(21(26)32)17(27-29)9-20(31)33-2;1-32-19(30)9-17-16(20(25)31)11-28(26-17)21(2-4-24)3-5-27(12-18(21)23)10-13-6-14(22)8-15(29)7-13/h1,4-5,8-9,17,21-22H,6-7,10-14,16,18-19H2,2H3,(H2,31,36);4-7,15,18-19,26H,2-3,8-12,14,16-17H2,1H3,(H2,32,37);7-8,11,19,30H,3-4,6,9-10,12H2,1-2H3,(H2,26,32);6-8,11,18,29H,2-3,5,9-10,12H2,1H3,(H2,25,31)
InChIKeyIDDAWGCHAFMHPH-UHFFFAOYSA-N
XLogP10.10
TPSA506.65 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001950.12
LogP ≤ 510.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The IUPAC name of 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate (CID 158664086) is 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The canonical SMILES for 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is C#Cc1ccc(OC2(C)CN(C3CCC(CC#N)(n4cc(C(N)=O)c(CC(=O)C5CC5)n4)CC3)C2)cc1.CC1(Oc2ccc(OC(F)F)cc2)CN(C2CCC(CC#N)(n3cc(C(N)=O)c(CC(=O)C4CC4)n3)CC2)C1.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)c(C)cc3F)CC2F)cc1C(N)=O.COC(=O)Cc1nn(C2(CC#N)CCN(Cc3cc(O)cc(F)c3)CC2F)cc1C(N)=O.
What is the InChIKey of 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
The InChIKey is IDDAWGCHAFMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3.C28H33F2N5O4.C22H25F2N5O4.C21H23F2N5O4/c1-3-20-4-8-23(9-5-20)37-28(2)18-33(19-28)22-10-12-29(13-11-22,14-15-30)34-17-24(27(31)36)25(32-34)16-26(35)21-6-7-21;1-27(39-21-6-4-20(5-7-21)38-26(29)30)16-34(17-27)19-8-10-28(11-9-19,12-13-31)35-15-22(25(32)37)23(33-35)14-24(36)18-2-3-18;1-13-7-16(23)14(8-18(13)30)10-28-6-4-22(3-5-25,19(24)12-28)29-11-15(21(26)32)17(27-29)9-20(31)33-2;1-32-19(30)9-17-16(20(25)31)11-28(26-17)21(2-4-24)3-5-27(12-18(21)23)10-13-6-14(22)8-15(29)7-13/h1,4-5,8-9,17,21-22H,6-7,10-14,16,18-19H2,2H3,(H2,31,36);4-7,15,18-19,26H,2-3,8-12,14,16-17H2,1H3,(H2,32,37);7-8,11,19,30H,3-4,6,9-10,12H2,1-2H3,(H2,26,32);6-8,11,18,29H,2-3,5,9-10,12H2,1H3,(H2,25,31).
What are the key properties of 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate?
1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate has a molecular weight of 1950.12 g/mol, XLogP of 10.10, 34 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-[3-[4-(difluoromethoxy)phenoxy]-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;1-[1-(cyanomethyl)-4-[3-(4-ethynylphenoxy)-3-methylazetidin-1-yl]cyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(2-fluoro-5-hydroxy-4-methylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate;methyl 2-[4-carbamoyl-1-[4-(cyanomethyl)-3-fluoro-1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]acetate is sourced from PubChem (CID 158664086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).