N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide

C27H31F7N8O2 — CID 167526219

IUPACN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C27H31F7N8O2/c28-20(29)6-10-42-36-13-18(40-42)25(44)39-24(16-3-7-26(30,31)8-4-16)19-14-41-21(37-19)11-17(12-35-41)23(15-1-2-15)38-22(43)5-9-27(32,33)34/h11-16,20,23-24H,1-10H2,(H,38,43)(H,39,44)/t23-,24+/m1/s1
InChIKeyWYXSQTKFRKSKGZ-RPWUZVMVSA-N
MW632.59 g/mol
LogP5.18
Rot. Bonds12

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide (PubChem CID 167526219) has the molecular formula C27H31F7N8O2 and a molecular weight of 632.59 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
PubChem CID167526219
Molecular FormulaC27H31F7N8O2
Molecular Weight632.59 g/mol
Exact Mass632.25
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C27H31F7N8O2/c28-20(29)6-10-42-36-13-18(40-42)25(44)39-24(16-3-7-26(30,31)8-4-16)19-14-41-21(37-19)11-17(12-35-41)23(15-1-2-15)38-22(43)5-9-27(32,33)34/h11-16,20,23-24H,1-10H2,(H,38,43)(H,39,44)/t23-,24+/m1/s1
InChIKeyWYXSQTKFRKSKGZ-RPWUZVMVSA-N
XLogP5.18
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide
CID 166500033
N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
CID 168845696
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 167245606
N-[(S)-[7-[(tert-butylsulfinylamino)-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
CID 157030747
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
CID 157031487
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-methylpyridine-2-carboxamide
CID 166500382
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 167245093
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 166500164
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-(3,3-difluoropropyl)pyridine-3-carboxamide
CID 167245069
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 157030590
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide
CID 167245085
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide
CID 167245502

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide (CID 167526219) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide is O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
The InChIKey is WYXSQTKFRKSKGZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H31F7N8O2/c28-20(29)6-10-42-36-13-18(40-42)25(44)39-24(16-3-7-26(30,31)8-4-16)19-14-41-21(37-19)11-17(12-35-41)23(15-1-2-15)38-22(43)5-9-27(32,33)34/h11-16,20,23-24H,1-10H2,(H,38,43)(H,39,44)/t23-,24+/m1/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide has a molecular weight of 632.59 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 167526219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).