(1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H30F2N6O3 — CID 169193154

IUPAC(1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnnc3ccccc13)C2(C)C
InChIInChI=1S/C26H30F2N6O3/c1-13(2)20(32-24(37)26(5,27)28)23(36)34-12-16-19(25(16,3)4)21(34)22(35)31-18(10-29)15-11-30-33-17-9-7-6-8-14(15)17/h6-9,11,13,16,18-21H,12H2,1-5H3,(H,31,35)(H,32,37)/t16-,18?,19-,20-,21-/m0/s1
InChIKeyUXOHFDMKADIAAI-PVUJMGHXSA-N
MW512.56 g/mol
LogP2.59
Rot. Bonds7

About (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193154) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193154
Molecular FormulaC26H30F2N6O3
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name(1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnnc3ccccc13)C2(C)C
InChIInChI=1S/C26H30F2N6O3/c1-13(2)20(32-24(37)26(5,27)28)23(36)34-12-16-19(25(16,3)4)21(34)22(35)31-18(10-29)15-11-30-33-17-9-7-6-8-14(15)17/h6-9,11,13,16,18-21H,12H2,1-5H3,(H,31,35)(H,32,37)/t16-,18?,19-,20-,21-/m0/s1
InChIKeyUXOHFDMKADIAAI-PVUJMGHXSA-N
XLogP2.59
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193154) is (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)C(C)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnnc3ccccc13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UXOHFDMKADIAAI-PVUJMGHXSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-13(2)20(32-24(37)26(5,27)28)23(36)34-12-16-19(25(16,3)4)21(34)22(35)31-18(10-29)15-11-30-33-17-9-7-6-8-14(15)17/h6-9,11,13,16,18-21H,12H2,1-5H3,(H,31,35)(H,32,37)/t16-,18?,19-,20-,21-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cinnolin-4-yl(cyano)methyl]-3-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).