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

C27H38BrF3N6O4 — CID 167521681

IUPACN-[(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
SMILESCC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H29NO2.C10H7BrN4O.C2H2F3NO/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t11?,12-;;/m1../s1
InChIKeyHNQKVFKOZYRQQT-GZLBOCEFSA-N
MW647.54 g/mol
LogP4.53
Rot. Bonds6

About 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

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 (PubChem CID 167521681) has the molecular formula C27H38BrF3N6O4 and a molecular weight of 647.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167521681
Molecular FormulaC27H38BrF3N6O4
Molecular Weight647.54 g/mol
Exact Mass646.21
IUPAC NameN-[(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
SMILESCC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F
InChIInChI=1S/C15H29NO2.C10H7BrN4O.C2H2F3NO/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t11?,12-;;/m1../s1
InChIKeyHNQKVFKOZYRQQT-GZLBOCEFSA-N
XLogP4.53
TPSA142.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
N-[cyano-(6-cyano-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;(3R)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521415
(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-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521735
(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-(1-methyl-3-prop-1-ynylpyrazolo[3,4-c]pyridin-4-yl)methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521839
N-[cyano-(4-cyanopyrazolo[1,5-a]pyridin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521887
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(C(=O)C[C@@H](C)OC(C)(C)C)CC1(C)C.N#CC(NC=O)c1cnn2cccc(Br)c12.NC(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HNQKVFKOZYRQQT-GZLBOCEFSA-N. The full InChI is InChI=1S/C15H29NO2.C10H7BrN4O.C2H2F3NO/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;11-8-2-1-3-15-10(8)7(5-14-15)9(4-12)13-6-16;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-6,9H,(H,13,16);(H2,6,7)/t11?,12-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 647.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167521681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).