5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide

C27H35Cl2FN6O — CID 59427516

About 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide (PubChem CID 59427516) has the molecular formula C27H35Cl2FN6O and a molecular weight of 549.52 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide
• PubChem CID: 59427516
• Molecular Formula: C27H35Cl2FN6O
• Molecular Weight: 549.52 g/mol
• Exact Mass: 548.22
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide
• SMILES: C=CCNc1c(C(N)=O)cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c1Cl
• InChI: InChI=1S/C27H35Cl2FN6O/c1-3-9-32-25-22(26(31)37)15-33-27(24(25)29)35-12-13-36(20(4-2)17-35)21-7-10-34(11-8-21)16-18-5-6-19(28)14-23(18)30/h3,5-6,14-15,20-21H,1,4,7-13,16-17H2,2H3,(H2,31,37)(H,32,33)/t20-/m0/s1
• InChIKey: HAXZGBWXPYNODH-FQEVSTJZSA-N
• XLogP: 4.79
• TPSA: 77.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide?

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide (CID 59427516) is 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide is C=CCNc1c(C(N)=O)cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)[C@@H](CC)C2)c1Cl.

What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide?

The InChIKey is HAXZGBWXPYNODH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35Cl2FN6O/c1-3-9-32-25-22(26(31)37)15-33-27(24(25)29)35-12-13-36(20(4-2)17-35)21-7-10-34(11-8-21)16-18-5-6-19(28)14-23(18)30/h3,5-6,14-15,20-21H,1,4,7-13,16-17H2,2H3,(H2,31,37)(H,32,33)/t20-/m0/s1.

What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide?

5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide has a molecular weight of 549.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-4-(prop-2-enylamino)pyridine-3-carboxamide is sourced from PubChem (CID 59427516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).