N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide

C31H40ClFN6O — CID 170280468

About N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide

N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide (PubChem CID 170280468) has the molecular formula C31H40ClFN6O and a molecular weight of 567.15 g/mol. Its IUPAC name is N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide.

Molecular Properties

• Compound Name: N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide
• PubChem CID: 170280468
• Molecular Formula: C31H40ClFN6O
• Molecular Weight: 567.15 g/mol
• Exact Mass: 566.29
• IUPAC Name: N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide
• SMILES: C=CCCN(/C(=N\C)c1cc(Cl)c(-c2ccccc2F)nc1N(C=O)C1N=CC=CC1CC(C)C)C(C)CNC
• InChI: InChI=1S/C31H40ClFN6O/c1-7-8-16-38(22(4)19-34-5)30(35-6)25-18-26(32)28(24-13-9-10-14-27(24)33)37-31(25)39(20-40)29-23(17-21(2)3)12-11-15-36-29/h7,9-15,18,20-23,29,34H,1,8,16-17,19H2,2-6H3/b35-30-
• InChIKey: MSGZRFIOOMXVTC-GXVXDJONSA-N
• XLogP: 6.00
• TPSA: 73.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.15
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide?

The IUPAC name of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide (CID 170280468) is N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide.

What is the SMILES notation for N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide?

The canonical SMILES for N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide is C=CCCN(/C(=N\C)c1cc(Cl)c(-c2ccccc2F)nc1N(C=O)C1N=CC=CC1CC(C)C)C(C)CNC.

What is the InChIKey of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide?

The InChIKey is MSGZRFIOOMXVTC-GXVXDJONSA-N. The full InChI is InChI=1S/C31H40ClFN6O/c1-7-8-16-38(22(4)19-34-5)30(35-6)25-18-26(32)28(24-13-9-10-14-27(24)33)37-31(25)39(20-40)29-23(17-21(2)3)12-11-15-36-29/h7,9-15,18,20-23,29,34H,1,8,16-17,19H2,2-6H3/b35-30-.

What are the key properties of N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide?

N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide has a molecular weight of 567.15 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-but-3-enyl-N'-methyl-N-[1-(methylamino)propan-2-yl]carbamimidoyl]-5-chloro-6-(2-fluorophenyl)-2-pyridinyl]-N-[3-(2-methylpropyl)-2,3-dihydropyridin-2-yl]formamide is sourced from PubChem (CID 170280468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).