tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate

C31H33N7O2S — CID 171847379

IUPACtert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate
SMILESCc1c(-c2cc(Sc3ccccc3C#N)c3c(C#N)cnn3c2)cnn1C1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33N7O2S/c1-20-25(18-35-38(20)24-10-12-31(5,13-11-24)36-29(39)40-30(2,3)4)22-14-27(28-23(16-33)17-34-37(28)19-22)41-26-9-7-6-8-21(26)15-32/h6-9,14,17-19,24H,10-13H2,1-5H3,(H,36,39)
InChIKeyANXRVVYADRBTMS-UHFFFAOYSA-N
MW567.72 g/mol
LogP6.80
Rot. Bonds5

About tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate

tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate (PubChem CID 171847379) has the molecular formula C31H33N7O2S and a molecular weight of 567.72 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate
PubChem CID171847379
Molecular FormulaC31H33N7O2S
Molecular Weight567.72 g/mol
Exact Mass567.24
IUPAC Nametert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate
SMILESCc1c(-c2cc(Sc3ccccc3C#N)c3c(C#N)cnn3c2)cnn1C1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H33N7O2S/c1-20-25(18-35-38(20)24-10-12-31(5,13-11-24)36-29(39)40-30(2,3)4)22-14-27(28-23(16-33)17-34-37(28)19-22)41-26-9-7-6-8-21(26)15-32/h6-9,14,17-19,24H,10-13H2,1-5H3,(H,36,39)
InChIKeyANXRVVYADRBTMS-UHFFFAOYSA-N
XLogP6.80
TPSA121.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate (CID 171847379) is tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate is Cc1c(-c2cc(Sc3ccccc3C#N)c3c(C#N)cnn3c2)cnn1C1CCC(C)(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate?
The InChIKey is ANXRVVYADRBTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2S/c1-20-25(18-35-38(20)24-10-12-31(5,13-11-24)36-29(39)40-30(2,3)4)22-14-27(28-23(16-33)17-34-37(28)19-22)41-26-9-7-6-8-21(26)15-32/h6-9,14,17-19,24H,10-13H2,1-5H3,(H,36,39).
What are the key properties of tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate?
tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate has a molecular weight of 567.72 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[3-cyano-4-(2-cyanophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 171847379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).