(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C119H129Cl5F4N10O15 — CID 158829993

IUPAC(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.Cc1nc(N2CCC(n3nc(C)c4cc(C(=O)N5CCC[C@H]5C(=O)O)c(F)cc43)CC2)ccc1Cl.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C34H35Cl2FN2O4.C33H33Cl2FN2O4.C27H34FNO4.C25H27ClFN5O3/c35-25-15-24(16-26(36)17-25)32(23-5-2-1-3-6-23)38-13-10-21(11-14-38)20-43-31-19-29(37)28(18-27(31)22-8-9-22)33(40)39-12-4-7-30(39)34(41)42;1-33(17-37(18-33)30(21-6-3-2-4-7-21)22-12-23(34)14-24(35)13-22)19-42-29-16-27(36)26(15-25(29)20-9-10-20)31(39)38-11-5-8-28(38)32(40)41;28-22-11-24(33-15-27-12-16-7-17(13-27)9-18(8-16)14-27)20(19-3-1-4-19)10-21(22)25(30)29-6-2-5-23(29)26(31)32;1-14-17-12-18(24(33)31-9-3-4-21(31)25(34)35)20(27)13-22(17)32(29-14)16-7-10-30(11-8-16)23-6-5-19(26)15(2)28-23/h1-3,5-6,15-19,21-22,30,32H,4,7-14,20H2,(H,41,42);2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3,(H,40,41);10-11,16-19,23H,1-9,12-15H2,(H,31,32);5-6,12-13,16,21H,3-4,7-11H2,1-2H3,(H,34,35)/t30-,32?;28-,30?;16?,17?,18?,23-,27?;21-/m0000/s1
InChIKeyIWXQBOHAHYMOFJ-HCLHTVGOSA-N
MW2192.65 g/mol
LogP24.52
Rot. Bonds28

About (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 158829993) has the molecular formula C119H129Cl5F4N10O15 and a molecular weight of 2192.65 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID158829993
Molecular FormulaC119H129Cl5F4N10O15
Molecular Weight2192.65 g/mol
Exact Mass2188.80
IUPAC Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.Cc1nc(N2CCC(n3nc(C)c4cc(C(=O)N5CCC[C@H]5C(=O)O)c(F)cc43)CC2)ccc1Cl.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C34H35Cl2FN2O4.C33H33Cl2FN2O4.C27H34FNO4.C25H27ClFN5O3/c35-25-15-24(16-26(36)17-25)32(23-5-2-1-3-6-23)38-13-10-21(11-14-38)20-43-31-19-29(37)28(18-27(31)22-8-9-22)33(40)39-12-4-7-30(39)34(41)42;1-33(17-37(18-33)30(21-6-3-2-4-7-21)22-12-23(34)14-24(35)13-22)19-42-29-16-27(36)26(15-25(29)20-9-10-20)31(39)38-11-5-8-28(38)32(40)41;28-22-11-24(33-15-27-12-16-7-17(13-27)9-18(8-16)14-27)20(19-3-1-4-19)10-21(22)25(30)29-6-2-5-23(29)26(31)32;1-14-17-12-18(24(33)31-9-3-4-21(31)25(34)35)20(27)13-22(17)32(29-14)16-7-10-30(11-8-16)23-6-5-19(26)15(2)28-23/h1-3,5-6,15-19,21-22,30,32H,4,7-14,20H2,(H,41,42);2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3,(H,40,41);10-11,16-19,23H,1-9,12-15H2,(H,31,32);5-6,12-13,16,21H,3-4,7-11H2,1-2H3,(H,34,35)/t30-,32?;28-,30?;16?,17?,18?,23-,27?;21-/m0000/s1
InChIKeyIWXQBOHAHYMOFJ-HCLHTVGOSA-N
XLogP24.52
TPSA298.56 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002192.65
LogP ≤ 524.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 158829993) is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.Cc1nc(N2CCC(n3nc(C)c4cc(C(=O)N5CCC[C@H]5C(=O)O)c(F)cc43)CC2)ccc1Cl.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IWXQBOHAHYMOFJ-HCLHTVGOSA-N. The full InChI is InChI=1S/C34H35Cl2FN2O4.C33H33Cl2FN2O4.C27H34FNO4.C25H27ClFN5O3/c35-25-15-24(16-26(36)17-25)32(23-5-2-1-3-6-23)38-13-10-21(11-14-38)20-43-31-19-29(37)28(18-27(31)22-8-9-22)33(40)39-12-4-7-30(39)34(41)42;1-33(17-37(18-33)30(21-6-3-2-4-7-21)22-12-23(34)14-24(35)13-22)19-42-29-16-27(36)26(15-25(29)20-9-10-20)31(39)38-11-5-8-28(38)32(40)41;28-22-11-24(33-15-27-12-16-7-17(13-27)9-18(8-16)14-27)20(19-3-1-4-19)10-21(22)25(30)29-6-2-5-23(29)26(31)32;1-14-17-12-18(24(33)31-9-3-4-21(31)25(34)35)20(27)13-22(17)32(29-14)16-7-10-30(11-8-16)23-6-5-19(26)15(2)28-23/h1-3,5-6,15-19,21-22,30,32H,4,7-14,20H2,(H,41,42);2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3,(H,40,41);10-11,16-19,23H,1-9,12-15H2,(H,31,32);5-6,12-13,16,21H,3-4,7-11H2,1-2H3,(H,34,35)/t30-,32?;28-,30?;16?,17?,18?,23-,27?;21-/m0000/s1.
What are the key properties of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2192.65 g/mol, XLogP of 24.52, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158829993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).