N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide

C29H32F2N6O2 — CID 170023508

About N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide (PubChem CID 170023508) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide
• PubChem CID: 170023508
• Molecular Formula: C29H32F2N6O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide
• SMILES: CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3ccccc3C#N)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C29H32F2N6O2/c1-2-5-25(38)35-26(18-8-9-18)21-14-24-34-23(17-37(24)33-16-21)27(19-10-12-29(30,31)13-11-19)36-28(39)22-7-4-3-6-20(22)15-32/h3-4,6-7,14,16-19,26-27H,2,5,8-13H2,1H3,(H,35,38)(H,36,39)/t26-,27+/m1/s1
• InChIKey: YKZIFWMYIWJALZ-SXOMAYOGSA-N
• XLogP: 5.26
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide?

The IUPAC name of N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide (CID 170023508) is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide.

What is the SMILES notation for N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide?

The canonical SMILES for N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide is CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3ccccc3C#N)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide?

The InChIKey is YKZIFWMYIWJALZ-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-2-5-25(38)35-26(18-8-9-18)21-14-24-34-23(17-37(24)33-16-21)27(19-10-12-29(30,31)13-11-19)36-28(39)22-7-4-3-6-20(22)15-32/h3-4,6-7,14,16-19,26-27H,2,5,8-13H2,1H3,(H,35,38)(H,36,39)/t26-,27+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide?

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide has a molecular weight of 534.61 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-cyanobenzamide is sourced from PubChem (CID 170023508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).