(1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

C29H35F3N6O3 — CID 167522809

IUPAC(1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
SMILESCc1nn2ccccc2c1CCC(C#N)NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)CC23C[C@@]12C3(C)C
InChIInChI=1S/C29H35F3N6O3/c1-16-18(19-9-7-8-12-38(19)36-16)11-10-17(13-33)34-22(39)21-28-14-27(28,26(28,5)6)15-37(21)23(40)20(25(2,3)4)35-24(41)29(30,31)32/h7-9,12,17,20-21H,10-11,14-15H2,1-6H3,(H,34,39)(H,35,41)/t17?,20-,21-,27?,28+/m1/s1
InChIKeyROVLYWDZLNWTLW-CLZFRARUSA-N
MW572.63 g/mol
LogP3.30
Rot. Bonds7

About (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

(1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (PubChem CID 167522809) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
PubChem CID167522809
Molecular FormulaC29H35F3N6O3
Molecular Weight572.63 g/mol
Exact Mass572.27
IUPAC Name(1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
SMILESCc1nn2ccccc2c1CCC(C#N)NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)CC23C[C@@]12C3(C)C
InChIInChI=1S/C29H35F3N6O3/c1-16-18(19-9-7-8-12-38(19)36-16)11-10-17(13-33)34-22(39)21-28-14-27(28,26(28,5)6)15-37(21)23(40)20(25(2,3)4)35-24(41)29(30,31)32/h7-9,12,17,20-21H,10-11,14-15H2,1-6H3,(H,34,39)(H,35,41)/t17?,20-,21-,27?,28+/m1/s1
InChIKeyROVLYWDZLNWTLW-CLZFRARUSA-N
XLogP3.30
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide with MolForge

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Related Compounds

1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-[(2R,5R)-2-[(4-fluoropyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232067
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((6-(2,2,2-trifluoroethyl)-6-aza-spiro[3.4]octan-2-yl)amino)nicotinamide
CID 138704447
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-5-methyl-2-(pyrazol-1-ylmethyl)piperazin-1-yl]ethanone
CID 70980290
1-{2-[(1R,3S,5R)-3-((1R,2R)-2-Fluoro-2-phenyl-cyclopropylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-5-methyl-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid amide
CID 72943228
1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-[(4-fluoropyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]ethanone
CID 90232024
1-[3,3-dimethyl-6-(pyrazol-1-ylmethyl)-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]ethanone
CID 90232109
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-2-(2-methylpyrazol-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
CID 156907538
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165138973
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
CID 169551389
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 169551390
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551393
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 169551394

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
The IUPAC name of (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (CID 167522809) is (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
The canonical SMILES for (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is Cc1nn2ccccc2c1CCC(C#N)NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)CC23C[C@@]12C3(C)C.
What is the InChIKey of (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
The InChIKey is ROVLYWDZLNWTLW-CLZFRARUSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-16-18(19-9-7-8-12-38(19)36-16)11-10-17(13-33)34-22(39)21-28-14-27(28,26(28,5)6)15-37(21)23(40)20(25(2,3)4)35-24(41)29(30,31)32/h7-9,12,17,20-21H,10-11,14-15H2,1-6H3,(H,34,39)(H,35,41)/t17?,20-,21-,27?,28+/m1/s1.
What are the key properties of (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?
(1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[1-cyano-3-(2-methylpyrazolo[1,5-a]pyridin-3-yl)propyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is sourced from PubChem (CID 167522809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).