tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C22H25BrN6O2 — CID 171847898

IUPACtert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2cc(Br)c3c(C#N)cnn3c2)cnn1[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H25BrN6O2/c1-14-18(15-8-19(23)20-16(9-24)10-25-28(20)12-15)11-26-29(14)17-6-5-7-27(13-17)21(30)31-22(2,3)4/h8,10-12,17H,5-7,13H2,1-4H3/t17-/m0/s1
InChIKeyJDNQRMRMRCGNTP-KRWDZBQOSA-N
MW485.39 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171847898) has the molecular formula C22H25BrN6O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171847898
Molecular FormulaC22H25BrN6O2
Molecular Weight485.39 g/mol
Exact Mass484.12
IUPAC Nametert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1c(-c2cc(Br)c3c(C#N)cnn3c2)cnn1[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H25BrN6O2/c1-14-18(15-8-19(23)20-16(9-24)10-25-28(20)12-15)11-26-29(14)17-6-5-7-27(13-17)21(30)31-22(2,3)4/h8,10-12,17H,5-7,13H2,1-4H3/t17-/m0/s1
InChIKeyJDNQRMRMRCGNTP-KRWDZBQOSA-N
XLogP4.71
TPSA88.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
methyl (3S)-3-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847831
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
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
tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171848191
methyl (3S)-3-[4-[3-cyano-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847231
6-[1-[(3S)-1-acetylpiperidin-3-yl]-5-methylpyrazol-4-yl]-4-[(3,5-difluoro-6-methyl-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847974
6-[1-(1-acetylpiperidin-3-yl)-5-methylpyrazol-4-yl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848582
4-methoxy-6-[5-methyl-1-(1-prop-2-enoylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171074750
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171848389
tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171848340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 171847898) is tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(Br)c3c(C#N)cnn3c2)cnn1[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JDNQRMRMRCGNTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25BrN6O2/c1-14-18(15-8-19(23)20-16(9-24)10-25-28(20)12-15)11-26-29(14)17-6-5-7-27(13-17)21(30)31-22(2,3)4/h8,10-12,17H,5-7,13H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 485.39 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171847898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).