N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

C33H29ClFN7O2 — CID 123981343

About N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide

N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (PubChem CID 123981343) has the molecular formula C33H29ClFN7O2 and a molecular weight of 610.09 g/mol. Its IUPAC name is N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
• PubChem CID: 123981343
• Molecular Formula: C33H29ClFN7O2
• Molecular Weight: 610.09 g/mol
• Exact Mass: 609.21
• IUPAC Name: N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide
• SMILES: Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)NC(C)c2c(F)cccc2Cl)cc1C1CC1c1cnc2cccnn12
• InChI: InChI=1S/C33H29ClFN7O2/c1-19-8-9-21(15-23(19)24-16-25(24)29-18-38-30-7-4-12-39-42(29)30)32(43)37-13-14-41-22(17-36)10-11-28(41)33(44)40-20(2)31-26(34)5-3-6-27(31)35/h3-12,15,18,20,24-25H,13-14,16H2,1-2H3,(H,37,43)(H,40,44)
• InChIKey: ZNRPSCDHCSEWPO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 117.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.09
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide (CID 123981343) is N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide.

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

The canonical SMILES for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is Cc1ccc(C(=O)NCCn2c(C#N)ccc2C(=O)NC(C)c2c(F)cccc2Cl)cc1C1CC1c1cnc2cccnn12.

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

The InChIKey is ZNRPSCDHCSEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN7O2/c1-19-8-9-21(15-23(19)24-16-25(24)29-18-38-30-7-4-12-39-42(29)30)32(43)37-13-14-41-22(17-36)10-11-28(41)33(44)40-20(2)31-26(34)5-3-6-27(31)35/h3-12,15,18,20,24-25H,13-14,16H2,1-2H3,(H,37,43)(H,40,44).

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

N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide has a molecular weight of 610.09 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[2-[[3-(2-imidazo[1,2-b]pyridazin-3-ylcyclopropyl)-4-methylbenzoyl]amino]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 123981343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).