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

C26H29ClN8O2 — CID 90021601

IUPACtert-butyl N-[(3S)-3-[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([C@]3(NC(=O)OC(C)(C)C)CCCNC3)n2)n1
InChIInChI=1S/C26H29ClN8O2/c1-16-11-29-14-20(32-16)19-10-21-17(12-30-19)13-31-35(21)22-7-6-18(27)23(33-22)26(8-5-9-28-15-26)34-24(36)37-25(2,3)4/h6-7,10-14,28H,5,8-9,15H2,1-4H3,(H,34,36)/t26-/m0/s1
InChIKeyDHKDWMBBEDUMLG-SANMLTNESA-N
MW521.03 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[(3S)-3-[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)-3-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 90021601) has the molecular formula C26H29ClN8O2 and a molecular weight of 521.03 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[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)-3-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID90021601
Molecular FormulaC26H29ClN8O2
Molecular Weight521.03 g/mol
Exact Mass520.21
IUPAC Nametert-butyl N-[(3S)-3-[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([C@]3(NC(=O)OC(C)(C)C)CCCNC3)n2)n1
InChIInChI=1S/C26H29ClN8O2/c1-16-11-29-14-20(32-16)19-10-21-17(12-30-19)13-31-35(21)22-7-6-18(27)23(33-22)26(8-5-9-28-15-26)34-24(36)37-25(2,3)4/h6-7,10-14,28H,5,8-9,15H2,1-4H3,(H,34,36)/t26-/m0/s1
InChIKeyDHKDWMBBEDUMLG-SANMLTNESA-N
XLogP4.34
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.03
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[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)-3-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 90021601) is tert-butyl N-[(3S)-3-[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)-3-[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)-3-[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([C@]3(NC(=O)OC(C)(C)C)CCCNC3)n2)n1.
What is the InChIKey of tert-butyl N-[(3S)-3-[3-chloro-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is DHKDWMBBEDUMLG-SANMLTNESA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-16-11-29-14-20(32-16)19-10-21-17(12-30-19)13-31-35(21)22-7-6-18(27)23(33-22)26(8-5-9-28-15-26)34-24(36)37-25(2,3)4/h6-7,10-14,28H,5,8-9,15H2,1-4H3,(H,34,36)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[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)-3-[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 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[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 90021601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).