trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

C27H31F8N5O2 — CID 157030474

IUPACtrans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@H](CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1)C(F)(F)F
InChIInChI=1S/C27H31F8N5O2/c1-13(26(30,31)32)8-21(41)38-22(14-2-3-14)16-9-20-37-19(12-40(20)36-11-16)23(15-4-6-25(28,29)7-5-15)39-24(42)17-10-18(17)27(33,34)35/h9,11-15,17-18,22-23H,2-8,10H2,1H3,(H,38,41)(H,39,42)/t13-,17-,18-,22-,23+/m1/s1
InChIKeySXFGKXSVEBFNDE-ZZXXCALQSA-N
MW609.56 g/mol
LogP6.07
Rot. Bonds9

About trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 157030474) has the molecular formula C27H31F8N5O2 and a molecular weight of 609.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID157030474
Molecular FormulaC27H31F8N5O2
Molecular Weight609.56 g/mol
Exact Mass609.24
IUPAC Nametrans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@H](CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1)C(F)(F)F
InChIInChI=1S/C27H31F8N5O2/c1-13(26(30,31)32)8-21(41)38-22(14-2-3-14)16-9-20-37-19(12-40(20)36-11-16)23(15-4-6-25(28,29)7-5-15)39-24(42)17-10-18(17)27(33,34)35/h9,11-15,17-18,22-23H,2-8,10H2,1H3,(H,38,41)(H,39,42)/t13-,17-,18-,22-,23+/m1/s1
InChIKeySXFGKXSVEBFNDE-ZZXXCALQSA-N
XLogP6.07
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 157030474) is trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is C[C@H](CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)[C@@H]3C[C@H]3C(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is SXFGKXSVEBFNDE-ZZXXCALQSA-N. The full InChI is InChI=1S/C27H31F8N5O2/c1-13(26(30,31)32)8-21(41)38-22(14-2-3-14)16-9-20-37-19(12-40(20)36-11-16)23(15-4-6-25(28,29)7-5-15)39-24(42)17-10-18(17)27(33,34)35/h9,11-15,17-18,22-23H,2-8,10H2,1H3,(H,38,41)(H,39,42)/t13-,17-,18-,22-,23+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 609.56 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157030474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).