N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide

C109H119F6N21O11 — CID 158520706

IUPACN-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide
SMILESCOc1cc(CC(=O)N(CC(=O)N2CCC(N)CC2)c2nccc(-c3ccccc3)n2)ccc1O.Cc1cccc(/C=C\C(=O)N(CC(=O)N2CCN(N)CC2)c2cnc(-c3ccccc3)cn2)c1C.Cc1ccccc1-c1cnccc1N(CC(=O)N1CCCC(N)C1)C(=O)CCc1ccc(O)c(C(F)(F)F)c1.NC1CN(C(=O)CN(C(=O)CCCc2cccc(NCC(F)(F)F)c2)c2ccc(-c3ccccc3)nn2)C1
InChIInChI=1S/C29H31F3N4O3.C27H29F3N6O2.C27H30N6O2.C26H29N5O4/c1-19-5-2-3-7-22(19)23-16-34-13-12-25(23)36(18-28(39)35-14-4-6-21(33)17-35)27(38)11-9-20-8-10-26(37)24(15-20)29(30,31)32;28-27(29,30)18-32-22-10-4-6-19(14-22)7-5-11-25(37)36(17-26(38)35-15-21(31)16-35)24-13-12-23(33-34-24)20-8-2-1-3-9-20;1-20-7-6-10-22(21(20)2)11-12-26(34)33(19-27(35)31-13-15-32(28)16-14-31)25-18-29-24(17-30-25)23-8-4-3-5-9-23;1-35-23-15-18(7-8-22(23)32)16-24(33)31(17-25(34)30-13-10-20(27)11-14-30)26-28-12-9-21(29-26)19-5-3-2-4-6-19/h2-3,5,7-8,10,12-13,15-16,21,37H,4,6,9,11,14,17-18,33H2,1H3;1-4,6,8-10,12-14,21,32H,5,7,11,15-18,31H2;3-12,17-18H,13-16,19,28H2,1-2H3;2-9,12,15,20,32H,10-11,13-14,16-17,27H2,1H3/b;;12-11-;
InChIKeyHMEJYTJCNFRTRR-OPOCARAMSA-N
MW2013.27 g/mol
LogP13.55
Rot. Bonds30

About N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide

N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide (PubChem CID 158520706) has the molecular formula C109H119F6N21O11 and a molecular weight of 2013.27 g/mol. Its IUPAC name is N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide
PubChem CID158520706
Molecular FormulaC109H119F6N21O11
Molecular Weight2013.27 g/mol
Exact Mass2011.93
IUPAC NameN-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide
SMILESCOc1cc(CC(=O)N(CC(=O)N2CCC(N)CC2)c2nccc(-c3ccccc3)n2)ccc1O.Cc1cccc(/C=C\C(=O)N(CC(=O)N2CCN(N)CC2)c2cnc(-c3ccccc3)cn2)c1C.Cc1ccccc1-c1cnccc1N(CC(=O)N1CCCC(N)C1)C(=O)CCc1ccc(O)c(C(F)(F)F)c1.NC1CN(C(=O)CN(C(=O)CCCc2cccc(NCC(F)(F)F)c2)c2ccc(-c3ccccc3)nn2)C1
InChIInChI=1S/C29H31F3N4O3.C27H29F3N6O2.C27H30N6O2.C26H29N5O4/c1-19-5-2-3-7-22(19)23-16-34-13-12-25(23)36(18-28(39)35-14-4-6-21(33)17-35)27(38)11-9-20-8-10-26(37)24(15-20)29(30,31)32;28-27(29,30)18-32-22-10-4-6-19(14-22)7-5-11-25(37)36(17-26(38)35-15-21(31)16-35)24-13-12-23(33-34-24)20-8-2-1-3-9-20;1-20-7-6-10-22(21(20)2)11-12-26(34)33(19-27(35)31-13-15-32(28)16-14-31)25-18-29-24(17-30-25)23-8-4-3-5-9-23;1-35-23-15-18(7-8-22(23)32)16-24(33)31(17-25(34)30-13-10-20(27)11-14-30)26-28-12-9-21(29-26)19-5-3-2-4-6-19/h2-3,5,7-8,10,12-13,15-16,21,37H,4,6,9,11,14,17-18,33H2,1H3;1-4,6,8-10,12-14,21,32H,5,7,11,15-18,31H2;3-12,17-18H,13-16,19,28H2,1-2H3;2-9,12,15,20,32H,10-11,13-14,16-17,27H2,1H3/b;;12-11-;
InChIKeyHMEJYTJCNFRTRR-OPOCARAMSA-N
XLogP13.55
TPSA421.75 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms147
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002013.27
LogP ≤ 513.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide?
The IUPAC name of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide (CID 158520706) is N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide.
What is the SMILES notation for N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide?
The canonical SMILES for N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide is COc1cc(CC(=O)N(CC(=O)N2CCC(N)CC2)c2nccc(-c3ccccc3)n2)ccc1O.Cc1cccc(/C=C\C(=O)N(CC(=O)N2CCN(N)CC2)c2cnc(-c3ccccc3)cn2)c1C.Cc1ccccc1-c1cnccc1N(CC(=O)N1CCCC(N)C1)C(=O)CCc1ccc(O)c(C(F)(F)F)c1.NC1CN(C(=O)CN(C(=O)CCCc2cccc(NCC(F)(F)F)c2)c2ccc(-c3ccccc3)nn2)C1.
What is the InChIKey of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide?
The InChIKey is HMEJYTJCNFRTRR-OPOCARAMSA-N. The full InChI is InChI=1S/C29H31F3N4O3.C27H29F3N6O2.C27H30N6O2.C26H29N5O4/c1-19-5-2-3-7-22(19)23-16-34-13-12-25(23)36(18-28(39)35-14-4-6-21(33)17-35)27(38)11-9-20-8-10-26(37)24(15-20)29(30,31)32;28-27(29,30)18-32-22-10-4-6-19(14-22)7-5-11-25(37)36(17-26(38)35-15-21(31)16-35)24-13-12-23(33-34-24)20-8-2-1-3-9-20;1-20-7-6-10-22(21(20)2)11-12-26(34)33(19-27(35)31-13-15-32(28)16-14-31)25-18-29-24(17-30-25)23-8-4-3-5-9-23;1-35-23-15-18(7-8-22(23)32)16-24(33)31(17-25(34)30-13-10-20(27)11-14-30)26-28-12-9-21(29-26)19-5-3-2-4-6-19/h2-3,5,7-8,10,12-13,15-16,21,37H,4,6,9,11,14,17-18,33H2,1H3;1-4,6,8-10,12-14,21,32H,5,7,11,15-18,31H2;3-12,17-18H,13-16,19,28H2,1-2H3;2-9,12,15,20,32H,10-11,13-14,16-17,27H2,1H3/b;;12-11-;.
What are the key properties of N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide?
N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide has a molecular weight of 2013.27 g/mol, XLogP of 13.55, 30 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-N-(6-phenylpyridazin-3-yl)-4-[3-(2,2,2-trifluoroethylamino)phenyl]butanamide;(Z)-N-[2-(4-aminopiperazin-1-yl)-2-oxoethyl]-3-(2,3-dimethylphenyl)-N-(5-phenylpyrazin-2-yl)prop-2-enamide;N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-2-(4-hydroxy-3-methoxyphenyl)-N-(4-phenylpyrimidin-2-yl)acetamide;N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-[3-(2-methylphenyl)-4-pyridinyl]propanamide is sourced from PubChem (CID 158520706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).