(1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H32F4N4O2 — CID 138466976

IUPAC(1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H]3[C@H](C)[C@@H]3C[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c(NC2CCC2)cn1
InChIInChI=1S/C29H32F4N4O2/c1-14-10-21(23(13-34-14)35-18-4-3-5-18)28(39)37-24(12-20-15(2)26(20)37)27(38)36-25(16-6-7-16)19-9-8-17(11-22(19)30)29(31,32)33/h8-11,13,15-16,18,20,24-26,35H,3-7,12H2,1-2H3,(H,36,38)/t15-,20+,24-,25-,26-/m1/s1
InChIKeyWBDSCDVCCIIRIJ-WKRXIMKOSA-N
MW544.59 g/mol
LogP5.63
Rot. Bonds7

About (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 138466976) has the molecular formula C29H32F4N4O2 and a molecular weight of 544.59 g/mol. Its IUPAC name is (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID138466976
Molecular FormulaC29H32F4N4O2
Molecular Weight544.59 g/mol
Exact Mass544.25
IUPAC Name(1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1cc(C(=O)N2[C@@H]3[C@H](C)[C@@H]3C[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c(NC2CCC2)cn1
InChIInChI=1S/C29H32F4N4O2/c1-14-10-21(23(13-34-14)35-18-4-3-5-18)28(39)37-24(12-20-15(2)26(20)37)27(38)36-25(16-6-7-16)19-9-8-17(11-22(19)30)29(31,32)33/h8-11,13,15-16,18,20,24-26,35H,3-7,12H2,1-2H3,(H,36,38)/t15-,20+,24-,25-,26-/m1/s1
InChIKeyWBDSCDVCCIIRIJ-WKRXIMKOSA-N
XLogP5.63
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 138466976) is (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1cc(C(=O)N2[C@@H]3[C@H](C)[C@@H]3C[C@@H]2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c(NC2CCC2)cn1.
What is the InChIKey of (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WBDSCDVCCIIRIJ-WKRXIMKOSA-N. The full InChI is InChI=1S/C29H32F4N4O2/c1-14-10-21(23(13-34-14)35-18-4-3-5-18)28(39)37-24(12-20-15(2)26(20)37)27(38)36-25(16-6-7-16)19-9-8-17(11-22(19)30)29(31,32)33/h8-11,13,15-16,18,20,24-26,35H,3-7,12H2,1-2H3,(H,36,38)/t15-,20+,24-,25-,26-/m1/s1.
What are the key properties of (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 138466976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).