N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

C30H39F2N7O2 — CID 157030984

About N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030984) has the molecular formula C30H39F2N7O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 157030984
• Molecular Formula: C30H39F2N7O2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC3CCC3)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C30H39F2N7O2/c1-18(2)39-24(10-13-33-39)29(41)37-28(21-8-11-30(31,32)12-9-21)23-17-38-25(35-23)15-22(16-34-38)27(20-6-7-20)36-26(40)14-19-4-3-5-19/h10,13,15-21,27-28H,3-9,11-12,14H2,1-2H3,(H,36,40)(H,37,41)/t27-,28+/m1/s1
• InChIKey: UTZQAHPHNKGRFS-IZLXSDGUSA-N
• XLogP: 5.56
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
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)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030984) is N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC3CCC3)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is UTZQAHPHNKGRFS-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H39F2N7O2/c1-18(2)39-24(10-13-33-39)29(41)37-28(21-8-11-30(31,32)12-9-21)23-17-38-25(35-23)15-22(16-34-38)27(20-6-7-20)36-26(40)14-19-4-3-5-19/h10,13,15-21,27-28H,3-9,11-12,14H2,1-2H3,(H,36,40)(H,37,41)/t27-,28+/m1/s1.

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

N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 567.69 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)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157030984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).