tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C25H29F3N6O3 — CID 164921131

IUPACtert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2cc(O[C@@H](C)C(F)(F)F)c3c(C#N)cnn3c2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H29F3N6O3/c1-15-20(13-31-34(15)19-6-8-32(9-7-19)23(35)37-24(3,4)5)17-10-21(36-16(2)25(26,27)28)22-18(11-29)12-30-33(22)14-17/h10,12-14,16,19H,6-9H2,1-5H3/t16-/m0/s1
InChIKeyWBENKLFRGWMXFX-INIZCTEOSA-N
MW518.54 g/mol
LogP5.28
Rot. Bonds4

About tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 164921131) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID164921131
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Nametert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2cc(O[C@@H](C)C(F)(F)F)c3c(C#N)cnn3c2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H29F3N6O3/c1-15-20(13-31-34(15)19-6-8-32(9-7-19)23(35)37-24(3,4)5)17-10-21(36-16(2)25(26,27)28)22-18(11-29)12-30-33(22)14-17/h10,12-14,16,19H,6-9H2,1-5H3/t16-/m0/s1
InChIKeyWBENKLFRGWMXFX-INIZCTEOSA-N
XLogP5.28
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[3-cyano-4-(1,1,1-trifluoropropan-2-yloxy)pyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 174207032
6-[1-(1-cyanopiperidin-4-yl)-5-methylpyrazol-4-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164921193
tert-butyl (3R)-3-[3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 164920886
tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847898
4-[(1R)-1-cyclopropylethoxy]-6-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164921132
tert-butyl 4-[4-[3-cyano-4-[(1R)-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164921453
tert-butyl 4-[4-[3-cyano-4-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920923
4-methoxy-6-[5-methyl-1-[1-[(3R)-pyrrolidine-3-carbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 154951019
4-[(1R)-1-cyclobutylethoxy]-6-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164920807
6-[1-[1-[1-[(E)-but-2-enoyl]-3-fluoroazetidine-3-carbonyl]piperidin-4-yl]-5-methylpyrazol-4-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 175664815
tert-butyl 4-[4-[3-cyano-4-[2-(5-fluoro-2-pyridinyl)-2-oxoethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 176863951
tert-butyl 4-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylethoxy]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 171818765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 164921131) is tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(O[C@@H](C)C(F)(F)F)c3c(C#N)cnn3c2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WBENKLFRGWMXFX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-15-20(13-31-34(15)19-6-8-32(9-7-19)23(35)37-24(3,4)5)17-10-21(36-16(2)25(26,27)28)22-18(11-29)12-30-33(22)14-17/h10,12-14,16,19H,6-9H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-cyano-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164921131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).