(1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H33F3N6O3 — CID 175899355

IUPAC(1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1c(C(C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)cnn1C1CC1
InChIInChI=1S/C25H33F3N6O3/c1-12-14(10-30-34(12)13-7-8-13)16(9-29)31-20(35)18-17-15(24(17,5)6)11-33(18)21(36)19(23(2,3)4)32-22(37)25(26,27)28/h10,13,15-19H,7-8,11H2,1-6H3,(H,31,35)(H,32,37)/t15-,16?,17-,18-,19+/m0/s1
InChIKeyORXCBCUJHZDDLG-PMCHWUPSSA-N
MW522.57 g/mol
LogP2.78
Rot. Bonds6

About (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899355) has the molecular formula C25H33F3N6O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175899355
Molecular FormulaC25H33F3N6O3
Molecular Weight522.57 g/mol
Exact Mass522.26
IUPAC Name(1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1c(C(C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)cnn1C1CC1
InChIInChI=1S/C25H33F3N6O3/c1-12-14(10-30-34(12)13-7-8-13)16(9-29)31-20(35)18-17-15(24(17,5)6)11-33(18)21(36)19(23(2,3)4)32-22(37)25(26,27)28/h10,13,15-19H,7-8,11H2,1-6H3,(H,31,35)(H,32,37)/t15-,16?,17-,18-,19+/m0/s1
InChIKeyORXCBCUJHZDDLG-PMCHWUPSSA-N
XLogP2.78
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899355) is (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1c(C(C#N)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)cnn1C1CC1.
What is the InChIKey of (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ORXCBCUJHZDDLG-PMCHWUPSSA-N. The full InChI is InChI=1S/C25H33F3N6O3/c1-12-14(10-30-34(12)13-7-8-13)16(9-29)31-20(35)18-17-15(24(17,5)6)11-33(18)21(36)19(23(2,3)4)32-22(37)25(26,27)28/h10,13,15-19H,7-8,11H2,1-6H3,(H,31,35)(H,32,37)/t15-,16?,17-,18-,19+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 175899355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).