N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide

C32H39F2N5O3 — CID 170024380

About N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide (PubChem CID 170024380) has the molecular formula C32H39F2N5O3 and a molecular weight of 579.69 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide
• PubChem CID: 170024380
• Molecular Formula: C32H39F2N5O3
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.30
• IUPAC Name: N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide
• SMILES: CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cccc(OCC4CC4)c3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C32H39F2N5O3/c1-2-4-28(40)37-29(21-9-10-21)24-16-27-36-26(18-39(27)35-17-24)30(22-11-13-32(33,34)14-12-22)38-31(41)23-5-3-6-25(15-23)42-19-20-7-8-20/h3,5-6,15-18,20-22,29-30H,2,4,7-14,19H2,1H3,(H,37,40)(H,38,41)/t29-,30+/m1/s1
• InChIKey: SWESGBJLCDLYCD-IHLOFXLRSA-N
• XLogP: 6.18
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	6.18
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]-3-(cyclopropylmethoxy)benzamide?

The IUPAC name of N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide (CID 170024380) is N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide is CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cccc(OCC4CC4)c3)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]-3-(cyclopropylmethoxy)benzamide?

The InChIKey is SWESGBJLCDLYCD-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H39F2N5O3/c1-2-4-28(40)37-29(21-9-10-21)24-16-27-36-26(18-39(27)35-17-24)30(22-11-13-32(33,34)14-12-22)38-31(41)23-5-3-6-25(15-23)42-19-20-7-8-20/h3,5-6,15-18,20-22,29-30H,2,4,7-14,19H2,1H3,(H,37,40)(H,38,41)/t29-,30+/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]-3-(cyclopropylmethoxy)benzamide?

N-[(S)-[7-[(R)-(butanoylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(cyclopropylmethoxy)benzamide has a molecular weight of 579.69 g/mol, XLogP of 6.18, 12 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]-3-(cyclopropylmethoxy)benzamide is sourced from PubChem (CID 170024380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).