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

C31H35F5N8O2 — CID 157030670

IUPACN-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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@H](NC(=O)CC3(C(F)(F)F)CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C31H35F5N8O2/c1-18(2)44-22(5-12-38-44)27(46)42-25(19-3-6-30(32,33)7-4-19)21-16-43-23(40-21)13-20(15-39-43)26(28(17-37)8-9-28)41-24(45)14-29(10-11-29)31(34,35)36/h5,12-13,15-16,18-19,25-26H,3-4,6-11,14H2,1-2H3,(H,41,45)(H,42,46)/t25-,26-/m0/s1
InChIKeyCBKAGNVKKUTLMW-UIOOFZCWSA-N
MW646.67 g/mol
LogP6.00
Rot. Bonds10

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

N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030670) has the molecular formula C31H35F5N8O2 and a molecular weight of 646.67 g/mol. Its IUPAC name is N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID157030670
Molecular FormulaC31H35F5N8O2
Molecular Weight646.67 g/mol
Exact Mass646.28
IUPAC NameN-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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@H](NC(=O)CC3(C(F)(F)F)CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C31H35F5N8O2/c1-18(2)44-22(5-12-38-44)27(46)42-25(19-3-6-30(32,33)7-4-19)21-16-43-23(40-21)13-20(15-39-43)26(28(17-37)8-9-28)41-24(45)14-29(10-11-29)31(34,35)36/h5,12-13,15-16,18-19,25-26H,3-4,6-11,14H2,1-2H3,(H,41,45)(H,42,46)/t25-,26-/m0/s1
InChIKeyCBKAGNVKKUTLMW-UIOOFZCWSA-N
XLogP6.00
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030670) is N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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@H](NC(=O)CC3(C(F)(F)F)CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is CBKAGNVKKUTLMW-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H35F5N8O2/c1-18(2)44-22(5-12-38-44)27(46)42-25(19-3-6-30(32,33)7-4-19)21-16-43-23(40-21)13-20(15-39-43)26(28(17-37)8-9-28)41-24(45)14-29(10-11-29)31(34,35)36/h5,12-13,15-16,18-19,25-26H,3-4,6-11,14H2,1-2H3,(H,41,45)(H,42,46)/t25-,26-/m0/s1.
What are the key properties of N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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 646.67 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]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 157030670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).