tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate

C26H29ClN8O2 — CID 86707081

IUPACtert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(Cl)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)n1
InChIInChI=1S/C26H29ClN8O2/c1-16-11-28-14-21(31-16)20-10-22-17(12-29-20)13-30-35(22)23-8-7-19(27)24(33-23)34-9-5-6-18(15-34)32-25(36)37-26(2,3)4/h7-8,10-14,18H,5-6,9,15H2,1-4H3,(H,32,36)/t18-/m0/s1
InChIKeyUTTHWSNBZAGMAK-SFHVURJKSA-N
MW521.03 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86707081) has the molecular formula C26H29ClN8O2 and a molecular weight of 521.03 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86707081
Molecular FormulaC26H29ClN8O2
Molecular Weight521.03 g/mol
Exact Mass520.21
IUPAC Nametert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(Cl)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)n1
InChIInChI=1S/C26H29ClN8O2/c1-16-11-28-14-21(31-16)20-10-22-17(12-29-20)13-30-35(22)23-8-7-19(27)24(33-23)34-9-5-6-18(15-34)32-25(36)37-26(2,3)4/h7-8,10-14,18H,5-6,9,15H2,1-4H3,(H,32,36)/t18-/m0/s1
InChIKeyUTTHWSNBZAGMAK-SFHVURJKSA-N
XLogP4.73
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.03
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 86707081) is tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate is Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(Cl)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)n1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is UTTHWSNBZAGMAK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-16-11-28-14-21(31-16)20-10-22-17(12-29-20)13-30-35(22)23-8-7-19(27)24(33-23)34-9-5-6-18(15-34)32-25(36)37-26(2,3)4/h7-8,10-14,18H,5-6,9,15H2,1-4H3,(H,32,36)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 521.03 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86707081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).