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

C23H27ClN6O2S — CID 177043318

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

5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 177043318) has the molecular formula C23H27ClN6O2S and a molecular weight of 487.03 g/mol. Its IUPAC name is 5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 177043318
• Molecular Formula: C23H27ClN6O2S
• Molecular Weight: 487.03 g/mol
• Exact Mass: 486.16
• IUPAC Name: 5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc(CNc3cncc(Cl)c3)s2)cn1
• InChI: InChI=1S/C23H27ClN6O2S/c1-30-14-18(12-27-30)28-22(31)20(8-15-4-2-3-5-15)29-23(32)21-7-6-19(33-21)13-26-17-9-16(24)10-25-11-17/h6-7,9-12,14-15,20,26H,2-5,8,13H2,1H3,(H,28,31)(H,29,32)/t20-/m0/s1
• InChIKey: ILYUJIDWKMFIFY-FQEVSTJZSA-N
• XLogP: 4.46
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 177043318) is 5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cn1cc(NC(=O)[C@H](CC2CCCC2)NC(=O)c2ccc(CNc3cncc(Cl)c3)s2)cn1.

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

The InChIKey is ILYUJIDWKMFIFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c1-30-14-18(12-27-30)28-22(31)20(8-15-4-2-3-5-15)29-23(32)21-7-6-19(33-21)13-26-17-9-16(24)10-25-11-17/h6-7,9-12,14-15,20,26H,2-5,8,13H2,1H3,(H,28,31)(H,29,32)/t20-/m0/s1.

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

5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 487.03 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 177043318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).