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

C24H29ClF2N4O2S — CID 171424585

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

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(2,2-difluorocyclopropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 171424585) has the molecular formula C24H29ClF2N4O2S and a molecular weight of 511.04 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 171424585
• Molecular Formula: C24H29ClF2N4O2S
• Molecular Weight: 511.04 g/mol
• Exact Mass: 510.17
• IUPAC Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(2,2-difluorocyclopropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC2(F)F)s1
• InChI: InChI=1S/C24H29ClF2N4O2S/c1-13-17(10-16(25)12-28-13)29-14(2)19-7-8-20(34-19)23(33)30-18(9-15-5-3-4-6-15)22(32)31-21-11-24(21,26)27/h7-8,10,12,14-15,18,21,29H,3-6,9,11H2,1-2H3,(H,30,33)(H,31,32)/t14-,18-,21?/m0/s1
• InChIKey: QGEVCWMQRWDZEU-FKRMFMFISA-N
• XLogP: 5.48
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.04
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 171424585) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC2(F)F)s1.

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

The InChIKey is QGEVCWMQRWDZEU-FKRMFMFISA-N. The full InChI is InChI=1S/C24H29ClF2N4O2S/c1-13-17(10-16(25)12-28-13)29-14(2)19-7-8-20(34-19)23(33)30-18(9-15-5-3-4-6-15)22(32)31-21-11-24(21,26)27/h7-8,10,12,14-15,18,21,29H,3-6,9,11H2,1-2H3,(H,30,33)(H,31,32)/t14-,18-,21?/m0/s1.

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

5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[(2,2-difluorocyclopropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 511.04 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-[(2,2-difluorocyclopropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 171424585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).