2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid

C25H22Cl2F3N5O4S — CID 67212055

IUPAC2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NCc5ccc(C(F)(F)F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C25H22Cl2F3N5O4S/c1-10-17(26)18(27)20(32-10)22(37)34-19-13-8-35(9-14(13)19)24-33-15(21(40-24)23(38)39)6-16(36)31-7-11-2-4-12(5-3-11)25(28,29)30/h2-5,13-14,19,32H,6-9H2,1H3,(H,31,36)(H,34,37)(H,38,39)/t13-,14+,19?
InChIKeyXECRVZSOXPRRII-FSWDVZBNSA-N
MW616.45 g/mol
LogP4.53
Rot. Bonds8

About 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid

2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 67212055) has the molecular formula C25H22Cl2F3N5O4S and a molecular weight of 616.45 g/mol. Its IUPAC name is 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID67212055
Molecular FormulaC25H22Cl2F3N5O4S
Molecular Weight616.45 g/mol
Exact Mass615.07
IUPAC Name2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NCc5ccc(C(F)(F)F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C25H22Cl2F3N5O4S/c1-10-17(26)18(27)20(32-10)22(37)34-19-13-8-35(9-14(13)19)24-33-15(21(40-24)23(38)39)6-16(36)31-7-11-2-4-12(5-3-11)25(28,29)30/h2-5,13-14,19,32H,6-9H2,1H3,(H,31,36)(H,34,37)(H,38,39)/t13-,14+,19?
InChIKeyXECRVZSOXPRRII-FSWDVZBNSA-N
XLogP4.53
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.45
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

CID 11996424
CID 11996424
CID 25223719
CID 25223719
CID 44625239
CID 44625239
CID 44625241
CID 44625241
CID 44625390
CID 44625390
CID 44625550
CID 44625550
CID 44625725
CID 44625725
CID 44626005
CID 44626005
CID 44626007
CID 44626007
CID 44626074
CID 44626074
CID 44626142
CID 44626142
CID 44626143
CID 44626143

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 67212055) is 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(CC(=O)NCc5ccc(C(F)(F)F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.
What is the InChIKey of 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XECRVZSOXPRRII-FSWDVZBNSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O4S/c1-10-17(26)18(27)20(32-10)22(37)34-19-13-8-35(9-14(13)19)24-33-15(21(40-24)23(38)39)6-16(36)31-7-11-2-4-12(5-3-11)25(28,29)30/h2-5,13-14,19,32H,6-9H2,1H3,(H,31,36)(H,34,37)(H,38,39)/t13-,14+,19?.
What are the key properties of 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid?
2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 616.45 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67212055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).