(1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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

C30H34F6N6O3 — CID 167521365

IUPAC(1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23C[C@]2([C@H]1C(=O)NC(C#N)CCCc1cnn2cccc(C(F)(F)F)c12)C3(C)C
InChIInChI=1S/C30H34F6N6O3/c1-25(2,3)20(40-24(45)30(34,35)36)23(44)41-15-27-14-28(27,26(27,4)5)21(41)22(43)39-17(12-37)9-6-8-16-13-38-42-11-7-10-18(19(16)42)29(31,32)33/h7,10-11,13,17,20-21H,6,8-9,14-15H2,1-5H3,(H,39,43)(H,40,45)/t17?,20-,21-,27?,28+/m1/s1
InChIKeyUAFKBABOTBZWOG-CLZFRARUSA-N
MW640.63 g/mol
LogP4.40
Rot. Bonds8

About (1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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 167521365) has the molecular formula C30H34F6N6O3 and a molecular weight of 640.63 g/mol. Its IUPAC name is (1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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 CID167521365
Molecular FormulaC30H34F6N6O3
Molecular Weight640.63 g/mol
Exact Mass640.26
IUPAC Name(1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23C[C@]2([C@H]1C(=O)NC(C#N)CCCc1cnn2cccc(C(F)(F)F)c12)C3(C)C
InChIInChI=1S/C30H34F6N6O3/c1-25(2,3)20(40-24(45)30(34,35)36)23(44)41-15-27-14-28(27,26(27,4)5)21(41)22(43)39-17(12-37)9-6-8-16-13-38-42-11-7-10-18(19(16)42)29(31,32)33/h7,10-11,13,17,20-21H,6,8-9,14-15H2,1-5H3,(H,39,43)(H,40,45)/t17?,20-,21-,27?,28+/m1/s1
InChIKeyUAFKBABOTBZWOG-CLZFRARUSA-N
XLogP4.40
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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

(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-(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
(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)-1-[2-[3-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139292
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165140258
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551391
(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
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551401
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-3-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551403

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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 167521365) is (1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC23C[C@]2([C@H]1C(=O)NC(C#N)CCCc1cnn2cccc(C(F)(F)F)c12)C3(C)C.
What is the InChIKey of (1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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 UAFKBABOTBZWOG-CLZFRARUSA-N. The full InChI is InChI=1S/C30H34F6N6O3/c1-25(2,3)20(40-24(45)30(34,35)36)23(44)41-15-27-14-28(27,26(27,4)5)21(41)22(43)39-17(12-37)9-6-8-16-13-38-42-11-7-10-18(19(16)42)29(31,32)33/h7,10-11,13,17,20-21H,6,8-9,14-15H2,1-5H3,(H,39,43)(H,40,45)/t17?,20-,21-,27?,28+/m1/s1.
What are the key properties of (1S,2S)-N-[1-cyano-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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 640.63 g/mol, XLogP of 4.40, 8 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-4-[4-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]butyl]-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 167521365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).