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

C26H29F3N6O3 — CID 167522643

IUPAC(1R,2S,5S)-N-[cinnolin-5-yl(cyano)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cccc3nnccc13)C2(C)C
InChIInChI=1S/C26H29F3N6O3/c1-24(2,3)20(33-23(38)26(27,28)29)22(37)35-12-15-18(25(15,4)5)19(35)21(36)32-17(11-30)13-7-6-8-16-14(13)9-10-31-34-16/h6-10,15,17-20H,12H2,1-5H3,(H,32,36)(H,33,38)/t15-,17?,18-,19-,20+/m0/s1
InChIKeyYJDSYEQZRNTGEI-VAKYOOAGSA-N
MW530.55 g/mol
LogP2.89
Rot. Bonds5

About (1R,2S,5S)-N-[cinnolin-5-yl(cyano)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-[cinnolin-5-yl(cyano)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 167522643) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cinnolin-5-yl(cyano)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-[cinnolin-5-yl(cyano)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 CID167522643
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name(1R,2S,5S)-N-[cinnolin-5-yl(cyano)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cccc3nnccc13)C2(C)C
InChIInChI=1S/C26H29F3N6O3/c1-24(2,3)20(33-23(38)26(27,28)29)22(37)35-12-15-18(25(15,4)5)19(35)21(36)32-17(11-30)13-7-6-8-16-14(13)9-10-31-34-16/h6-10,15,17-20H,12H2,1-5H3,(H,32,36)(H,33,38)/t15-,17?,18-,19-,20+/m0/s1
InChIKeyYJDSYEQZRNTGEI-VAKYOOAGSA-N
XLogP2.89
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[cinnolin-5-yl(cyano)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-[cinnolin-5-yl(cyano)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-[cinnolin-5-yl(cyano)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 167522643) is (1R,2S,5S)-N-[cinnolin-5-yl(cyano)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-[cinnolin-5-yl(cyano)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-[cinnolin-5-yl(cyano)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 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cccc3nnccc13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cinnolin-5-yl(cyano)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 YJDSYEQZRNTGEI-VAKYOOAGSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-24(2,3)20(33-23(38)26(27,28)29)22(37)35-12-15-18(25(15,4)5)19(35)21(36)32-17(11-30)13-7-6-8-16-14(13)9-10-31-34-16/h6-10,15,17-20H,12H2,1-5H3,(H,32,36)(H,33,38)/t15-,17?,18-,19-,20+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cinnolin-5-yl(cyano)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-[cinnolin-5-yl(cyano)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 530.55 g/mol, XLogP of 2.89, 5 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-5-yl(cyano)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 167522643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).