5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C23H28ClFN4O2S — CID 177043236

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

5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 177043236) has the molecular formula C23H28ClFN4O2S and a molecular weight of 479.02 g/mol. Its IUPAC name is 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 177043236
• Molecular Formula: C23H28ClFN4O2S
• Molecular Weight: 479.02 g/mol
• Exact Mass: 478.16
• IUPAC Name: 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCC(F)C2)C(=O)NC2CC2)s1
• InChI: InChI=1S/C23H28ClFN4O2S/c1-13-19(10-15(24)11-26-13)27-12-18-6-7-21(32-18)23(31)29-20(22(30)28-17-4-5-17)9-14-2-3-16(25)8-14/h6-7,10-11,14,16-17,20,27H,2-5,8-9,12H2,1H3,(H,28,30)(H,29,31)/t14?,16?,20-/m0/s1
• InChIKey: UOEIEFWAGKZWSL-SGHGTVFPSA-N
• XLogP: 4.62
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 177043236) is 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCC(F)C2)C(=O)NC2CC2)s1.

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

The InChIKey is UOEIEFWAGKZWSL-SGHGTVFPSA-N. The full InChI is InChI=1S/C23H28ClFN4O2S/c1-13-19(10-15(24)11-26-13)27-12-18-6-7-21(32-18)23(31)29-20(22(30)28-17-4-5-17)9-14-2-3-16(25)8-14/h6-7,10-11,14,16-17,20,27H,2-5,8-9,12H2,1H3,(H,28,30)(H,29,31)/t14?,16?,20-/m0/s1.

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

5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 479.02 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 177043236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).