N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide

C36H31ClFN7O2 — CID 90448467

About N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide (PubChem CID 90448467) has the molecular formula C36H31ClFN7O2 and a molecular weight of 648.14 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide
• PubChem CID: 90448467
• Molecular Formula: C36H31ClFN7O2
• Molecular Weight: 648.14 g/mol
• Exact Mass: 647.22
• IUPAC Name: N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC(Cn3c(C#N)ccc3C(=O)N[C@@H](C)c3c(F)cccc3Cl)CC2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C36H31ClFN7O2/c1-23-8-9-27(19-26(23)10-11-29-21-40-33-7-4-16-41-45(29)33)36(47)43-17-14-25(15-18-43)22-44-28(20-39)12-13-32(44)35(46)42-24(2)34-30(37)5-3-6-31(34)38/h3-9,12-13,16,19,21,24-25H,14-15,17-18,22H2,1-2H3,(H,42,46)/t24-/m0/s1
• InChIKey: XHQGIQRJKISYMX-DEOSSOPVSA-N
• XLogP: 5.95
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.14
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide (CID 90448467) is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide is Cc1ccc(C(=O)N2CCC(Cn3c(C#N)ccc3C(=O)N[C@@H](C)c3c(F)cccc3Cl)CC2)cc1C#Cc1cnc2cccnn12.

What is the InChIKey of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide?

The InChIKey is XHQGIQRJKISYMX-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H31ClFN7O2/c1-23-8-9-27(19-26(23)10-11-29-21-40-33-7-4-16-41-45(29)33)36(47)43-17-14-25(15-18-43)22-44-28(20-39)12-13-32(44)35(46)42-24(2)34-30(37)5-3-6-31(34)38/h3-9,12-13,16,19,21,24-25H,14-15,17-18,22H2,1-2H3,(H,42,46)/t24-/m0/s1.

What are the key properties of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide?

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide has a molecular weight of 648.14 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[[1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]piperidin-4-yl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 90448467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).