5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C27H35ClN6O3S — CID 171902479

About 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171902479) has the molecular formula C27H35ClN6O3S and a molecular weight of 559.14 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 171902479
• Molecular Formula: C27H35ClN6O3S
• Molecular Weight: 559.14 g/mol
• Exact Mass: 558.22
• IUPAC Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: COCCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)cn1
• InChI: InChI=1S/C27H35ClN6O3S/c1-17-22(13-20(28)14-29-17)31-18(2)24-8-9-25(38-24)27(36)33-23(12-19-6-4-5-7-19)26(35)32-21-15-30-34(16-21)10-11-37-3/h8-9,13-16,18-19,23,31H,4-7,10-12H2,1-3H3,(H,32,35)(H,33,36)/t18-,23-/m0/s1
• InChIKey: HSVWCUBHVVLITM-MBSDFSHPSA-N
• XLogP: 5.44
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.14
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171902479) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is COCCn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc([C@H](C)Nc3cc(Cl)cnc3C)s2)cn1.

What is the InChIKey of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is HSVWCUBHVVLITM-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H35ClN6O3S/c1-17-22(13-20(28)14-29-17)31-18(2)24-8-9-25(38-24)27(36)33-23(12-19-6-4-5-7-19)26(35)32-21-15-30-34(16-21)10-11-37-3/h8-9,13-16,18-19,23,31H,4-7,10-12H2,1-3H3,(H,32,35)(H,33,36)/t18-,23-/m0/s1.

What are the key properties of 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 559.14 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171902479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).