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

C26H32ClFN6O2S — CID 174224271

About 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 174224271) has the molecular formula C26H32ClFN6O2S and a molecular weight of 547.10 g/mol. Its IUPAC name is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 174224271
• Molecular Formula: C26H32ClFN6O2S
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.20
• IUPAC Name: 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)Nc2cnn(CCF)c2)s1
• InChI: InChI=1S/C26H32ClFN6O2S/c1-16-21(12-19(27)13-29-16)31-17(2)23-7-8-24(37-23)26(36)33-22(11-18-5-3-4-6-18)25(35)32-20-14-30-34(15-20)10-9-28/h7-8,12-15,17-18,22,31H,3-6,9-11H2,1-2H3,(H,32,35)(H,33,36)/t17-,22-/m0/s1
• InChIKey: UDBSDUORIAGJIE-JTSKRJEESA-N
• XLogP: 5.76
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 174224271) is 5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-[[1-(2-fluoroethyl)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-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)Nc2cnn(CCF)c2)s1.

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

The InChIKey is UDBSDUORIAGJIE-JTSKRJEESA-N. The full InChI is InChI=1S/C26H32ClFN6O2S/c1-16-21(12-19(27)13-29-16)31-17(2)23-7-8-24(37-23)26(36)33-22(11-18-5-3-4-6-18)25(35)32-20-14-30-34(15-20)10-9-28/h7-8,12-15,17-18,22,31H,3-6,9-11H2,1-2H3,(H,32,35)(H,33,36)/t17-,22-/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-fluoroethyl)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-fluoroethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 547.10 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-fluoroethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 174224271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).