(3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H35F4N3O4S — CID 170251084

IUPAC(3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1C2C[C@H](C(=O)NC(c3ccc(C(F)(F)F)cc3F)C3CC3)N(C(=O)c3cc(S(C)(=O)=O)ccc3NC(C)(C)C)C12
InChIInChI=1S/C30H35F4N3O4S/c1-15-20-14-24(27(38)35-25(16-6-7-16)19-10-8-17(12-22(19)31)30(32,33)34)37(26(15)20)28(39)21-13-18(42(5,40)41)9-11-23(21)36-29(2,3)4/h8-13,15-16,20,24-26,36H,6-7,14H2,1-5H3,(H,35,38)/t15?,20?,24-,25?,26?/m1/s1
InChIKeyWPIQMHMZMDMMRJ-XZLFUFTFSA-N
MW609.69 g/mol
LogP5.57
Rot. Bonds7

About (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170251084) has the molecular formula C30H35F4N3O4S and a molecular weight of 609.69 g/mol. Its IUPAC name is (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170251084
Molecular FormulaC30H35F4N3O4S
Molecular Weight609.69 g/mol
Exact Mass609.23
IUPAC Name(3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1C2C[C@H](C(=O)NC(c3ccc(C(F)(F)F)cc3F)C3CC3)N(C(=O)c3cc(S(C)(=O)=O)ccc3NC(C)(C)C)C12
InChIInChI=1S/C30H35F4N3O4S/c1-15-20-14-24(27(38)35-25(16-6-7-16)19-10-8-17(12-22(19)31)30(32,33)34)37(26(15)20)28(39)21-13-18(42(5,40)41)9-11-23(21)36-29(2,3)4/h8-13,15-16,20,24-26,36H,6-7,14H2,1-5H3,(H,35,38)/t15?,20?,24-,25?,26?/m1/s1
InChIKeyWPIQMHMZMDMMRJ-XZLFUFTFSA-N
XLogP5.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(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
(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142545135
(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 162026073
(2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 154606453
(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 138471593
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
CID 138471507
(2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide
CID 167180213
(1R,3R,5R)-2-(2-acetamidobenzoyl)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 138466760
(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466599
(1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
CID 138466762
(1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471407
(2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155004912

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170251084) is (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC1C2C[C@H](C(=O)NC(c3ccc(C(F)(F)F)cc3F)C3CC3)N(C(=O)c3cc(S(C)(=O)=O)ccc3NC(C)(C)C)C12.
What is the InChIKey of (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WPIQMHMZMDMMRJ-XZLFUFTFSA-N. The full InChI is InChI=1S/C30H35F4N3O4S/c1-15-20-14-24(27(38)35-25(16-6-7-16)19-10-8-17(12-22(19)31)30(32,33)34)37(26(15)20)28(39)21-13-18(42(5,40)41)9-11-23(21)36-29(2,3)4/h8-13,15-16,20,24-26,36H,6-7,14H2,1-5H3,(H,35,38)/t15?,20?,24-,25?,26?/m1/s1.
What are the key properties of (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 609.69 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170251084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).