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

C22H17Cl2F3N4O4S — CID 44626210

IUPAC2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5ccc(OC(F)(F)F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H17Cl2F3N4O4S/c1-8-13(23)14(24)17(28-8)19(32)29-16-11-6-31(7-12(11)16)21-30-15(18(36-21)20(33)34)9-2-4-10(5-3-9)35-22(25,26)27/h2-5,11-12,16,28H,6-7H2,1H3,(H,29,32)(H,33,34)/t11-,12+,16?
InChIKeyOTHOUTCXPNDFGP-HBBFGDNQSA-N
MW561.37 g/mol
LogP5.21
Rot. Bonds6

About 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 44626210) has the molecular formula C22H17Cl2F3N4O4S and a molecular weight of 561.37 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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID44626210
Molecular FormulaC22H17Cl2F3N4O4S
Molecular Weight561.37 g/mol
Exact Mass560.03
IUPAC Name2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5ccc(OC(F)(F)F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H17Cl2F3N4O4S/c1-8-13(23)14(24)17(28-8)19(32)29-16-11-6-31(7-12(11)16)21-30-15(18(36-21)20(33)34)9-2-4-10(5-3-9)35-22(25,26)27/h2-5,11-12,16,28H,6-7H2,1H3,(H,29,32)(H,33,34)/t11-,12+,16?
InChIKeyOTHOUTCXPNDFGP-HBBFGDNQSA-N
XLogP5.21
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 55.21
H-Bond Donors ≤ 53
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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid with MolForge

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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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid (CID 44626210) is 2-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5ccc(OC(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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OTHOUTCXPNDFGP-HBBFGDNQSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O4S/c1-8-13(23)14(24)17(28-8)19(32)29-16-11-6-31(7-12(11)16)21-30-15(18(36-21)20(33)34)9-2-4-10(5-3-9)35-22(25,26)27/h2-5,11-12,16,28H,6-7H2,1H3,(H,29,32)(H,33,34)/t11-,12+,16?.
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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 561.37 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 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-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44626210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).