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

C30H36F2N6O2 — CID 170023844

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

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide (PubChem CID 170023844) has the molecular formula C30H36F2N6O2 and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide
• PubChem CID: 170023844
• Molecular Formula: C30H36F2N6O2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.29
• IUPAC Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide
• SMILES: CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cc(C4CC4)ccn3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C30H36F2N6O2/c1-2-3-26(39)36-27(19-6-7-19)22-15-25-35-24(17-38(25)34-16-22)28(20-8-11-30(31,32)12-9-20)37-29(40)23-14-21(10-13-33-23)18-4-5-18/h10,13-20,27-28H,2-9,11-12H2,1H3,(H,36,39)(H,37,40)/t27-,28+/m1/s1
• InChIKey: ODTOAHQWOJZTQP-IZLXSDGUSA-N
• XLogP: 5.67
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.67
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]-4-cyclopropylpyridine-2-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide (CID 170023844) is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide is CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cc(C4CC4)ccn3)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]-4-cyclopropylpyridine-2-carboxamide?

The InChIKey is ODTOAHQWOJZTQP-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H36F2N6O2/c1-2-3-26(39)36-27(19-6-7-19)22-15-25-35-24(17-38(25)34-16-22)28(20-8-11-30(31,32)12-9-20)37-29(40)23-14-21(10-13-33-23)18-4-5-18/h10,13-20,27-28H,2-9,11-12H2,1H3,(H,36,39)(H,37,40)/t27-,28+/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]-4-cyclopropylpyridine-2-carboxamide?

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropylpyridine-2-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 5.67, 10 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]-4-cyclopropylpyridine-2-carboxamide is sourced from PubChem (CID 170023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).