N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide

C29H39F2N7O2 — CID 170024297

About N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide

N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide (PubChem CID 170024297) has the molecular formula C29H39F2N7O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
• PubChem CID: 170024297
• Molecular Formula: C29H39F2N7O2
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.31
• IUPAC Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
• SMILES: CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cncn3C(C)C)C3CCC(F)(F)CC3)nc2c1)C1CCC1
• InChI: InChI=1S/C29H39F2N7O2/c1-4-6-25(39)35-26(19-7-5-8-19)21-13-24-34-22(16-38(24)33-14-21)27(20-9-11-29(30,31)12-10-20)36-28(40)23-15-32-17-37(23)18(2)3/h13-20,26-27H,4-12H2,1-3H3,(H,35,39)(H,36,40)/t26-,27+/m1/s1
• InChIKey: TXQPGWUOWDGRAL-SXOMAYOGSA-N
• XLogP: 5.56
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide (CID 170024297) is N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide is CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cncn3C(C)C)C3CCC(F)(F)CC3)nc2c1)C1CCC1.

What is the InChIKey of N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

The InChIKey is TXQPGWUOWDGRAL-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H39F2N7O2/c1-4-6-25(39)35-26(19-7-5-8-19)21-13-24-34-22(16-38(24)33-14-21)27(20-9-11-29(30,31)12-10-20)36-28(40)23-15-32-17-37(23)18(2)3/h13-20,26-27H,4-12H2,1-3H3,(H,35,39)(H,36,40)/t26-,27+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide?

N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-(butanoylamino)-cyclobutylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 170024297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).