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

C22H18Cl2F2N4O3S — CID 44626212

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

2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 44626212) has the molecular formula C22H18Cl2F2N4O3S and a molecular weight of 527.38 g/mol. Its IUPAC name is 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 44626212
• Molecular Formula: C22H18Cl2F2N4O3S
• Molecular Weight: 527.38 g/mol
• Exact Mass: 526.04
• IUPAC Name: 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(F)c(F)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
• InChI: InChI=1S/C22H18Cl2F2N4O3S/c1-8-15(23)16(24)18(27-8)20(31)29-17-10-6-30(7-11(10)17)22-28-14(19(34-22)21(32)33)5-9-2-3-12(25)13(26)4-9/h2-4,10-11,17,27H,5-7H2,1H3,(H,29,31)(H,32,33)/t10-,11+,17?
• InChIKey: AHLHOGLWYUOKPV-DNJLBHFNSA-N
• XLogP: 4.52
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 44626212) is 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(F)c(F)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.

What is the InChIKey of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is AHLHOGLWYUOKPV-DNJLBHFNSA-N. The full InChI is InChI=1S/C22H18Cl2F2N4O3S/c1-8-15(23)16(24)18(27-8)20(31)29-17-10-6-30(7-11(10)17)22-28-14(19(34-22)21(32)33)5-9-2-3-12(25)13(26)4-9/h2-4,10-11,17,27H,5-7H2,1H3,(H,29,31)(H,32,33)/t10-,11+,17?.

What are the key properties of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?

2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 527.38 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3,4-difluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44626212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).