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

C29H35F4N7O2 — CID 157031007

IUPACN-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)C[C@@H]3CC3(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H35F4N7O2/c1-16(2)40-22(7-10-34-40)27(42)38-26(18-5-8-28(30,31)9-6-18)21-15-39-23(36-21)11-19(14-35-39)25(17-3-4-17)37-24(41)12-20-13-29(20,32)33/h7,10-11,14-18,20,25-26H,3-6,8-9,12-13H2,1-2H3,(H,37,41)(H,38,42)/t20-,25?,26+/m1/s1
InChIKeyRRIYEKLZQHJWAN-MBQOPYLTSA-N
MW589.64 g/mol
LogP5.42
Rot. Bonds10

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

N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157031007) has the molecular formula C29H35F4N7O2 and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID157031007
Molecular FormulaC29H35F4N7O2
Molecular Weight589.64 g/mol
Exact Mass589.28
IUPAC NameN-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)C[C@@H]3CC3(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H35F4N7O2/c1-16(2)40-22(7-10-34-40)27(42)38-26(18-5-8-28(30,31)9-6-18)21-15-39-23(36-21)11-19(14-35-39)25(17-3-4-17)37-24(41)12-20-13-29(20,32)33/h7,10-11,14-18,20,25-26H,3-6,8-9,12-13H2,1-2H3,(H,37,41)(H,38,42)/t20-,25?,26+/m1/s1
InChIKeyRRIYEKLZQHJWAN-MBQOPYLTSA-N
XLogP5.42
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157031007) is N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]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-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]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(NC(=O)C[C@@H]3CC3(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is RRIYEKLZQHJWAN-MBQOPYLTSA-N. The full InChI is InChI=1S/C29H35F4N7O2/c1-16(2)40-22(7-10-34-40)27(42)38-26(18-5-8-28(30,31)9-6-18)21-15-39-23(36-21)11-19(14-35-39)25(17-3-4-17)37-24(41)12-20-13-29(20,32)33/h7,10-11,14-18,20,25-26H,3-6,8-9,12-13H2,1-2H3,(H,37,41)(H,38,42)/t20-,25?,26+/m1/s1.
What are the key properties of N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 589.64 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157031007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).