(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H24BrF3N6O4 — CID 167521921

IUPAC(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#C[C@@H](OC)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnn3cccc(Br)c13)C2(C)C
InChIInChI=1S/C25H24BrF3N6O4/c1-5-16(39-4)18(33-23(38)25(27,28)29)22(37)34-11-13-17(24(13,2)3)20(34)21(36)32-15(9-30)12-10-31-35-8-6-7-14(26)19(12)35/h1,6-8,10,13,15-18,20H,11H2,2-4H3,(H,32,36)(H,33,38)/t13-,15?,16+,17-,18-,20-/m0/s1
InChIKeyMYXATXOPTKJSRV-XTFVJTCOSA-N
MW609.40 g/mol
LogP1.96
Rot. Bonds7

About (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521921) has the molecular formula C25H24BrF3N6O4 and a molecular weight of 609.40 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521921
Molecular FormulaC25H24BrF3N6O4
Molecular Weight609.40 g/mol
Exact Mass608.10
IUPAC Name(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#C[C@@H](OC)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnn3cccc(Br)c13)C2(C)C
InChIInChI=1S/C25H24BrF3N6O4/c1-5-16(39-4)18(33-23(38)25(27,28)29)22(37)34-11-13-17(24(13,2)3)20(34)21(36)32-15(9-30)12-10-31-35-8-6-7-14(26)19(12)35/h1,6-8,10,13,15-18,20H,11H2,2-4H3,(H,32,36)(H,33,38)/t13-,15?,16+,17-,18-,20-/m0/s1
InChIKeyMYXATXOPTKJSRV-XTFVJTCOSA-N
XLogP1.96
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(3S,6aR)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-2-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167521235
(1R,2S,5S)-N-[1-cyano-4-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)butyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521385
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521433
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-cyclopropyloxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521484
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521498
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
CID 167521577
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521628
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521681
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167521775
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(4S,5R)-5-cyclopropyloxy-5-methyl-2-(trifluoromethyl)-1,4-dihydroimidazole-4-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521780
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521805
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
CID 167521842

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521921) is (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#C[C@@H](OC)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cnn3cccc(Br)c13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MYXATXOPTKJSRV-XTFVJTCOSA-N. The full InChI is InChI=1S/C25H24BrF3N6O4/c1-5-16(39-4)18(33-23(38)25(27,28)29)22(37)34-11-13-17(24(13,2)3)20(34)21(36)32-15(9-30)12-10-31-35-8-6-7-14(26)19(12)35/h1,6-8,10,13,15-18,20H,11H2,2-4H3,(H,32,36)(H,33,38)/t13-,15?,16+,17-,18-,20-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 609.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).