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

C27H29F3N8O2 — CID 86707111

IUPACtert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)n1
InChIInChI=1S/C27H29F3N8O2/c1-16-11-31-14-21(34-16)20-10-22-17(12-32-20)13-33-38(22)23-8-7-19(27(28,29)30)24(36-23)37-9-5-6-18(15-37)35-25(39)40-26(2,3)4/h7-8,10-14,18H,5-6,9,15H2,1-4H3,(H,35,39)/t18-/m0/s1
InChIKeyFVLNUJGPRQFMRZ-SFHVURJKSA-N
MW554.58 g/mol
LogP5.09
Rot. Bonds4

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

tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86707111) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86707111
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Nametert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate
SMILESCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)n1
InChIInChI=1S/C27H29F3N8O2/c1-16-11-31-14-21(34-16)20-10-22-17(12-32-20)13-33-38(22)23-8-7-19(27(28,29)30)24(36-23)37-9-5-6-18(15-37)35-25(39)40-26(2,3)4/h7-8,10-14,18H,5-6,9,15H2,1-4H3,(H,35,39)/t18-/m0/s1
InChIKeyFVLNUJGPRQFMRZ-SFHVURJKSA-N
XLogP5.09
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-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-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate (CID 86707111) is tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate is Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C(F)(F)F)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)n1.
What is the InChIKey of tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is FVLNUJGPRQFMRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-16-11-31-14-21(34-16)20-10-22-17(12-32-20)13-33-38(22)23-8-7-19(27(28,29)30)24(36-23)37-9-5-6-18(15-37)35-25(39)40-26(2,3)4/h7-8,10-14,18H,5-6,9,15H2,1-4H3,(H,35,39)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 554.58 g/mol, XLogP of 5.09, 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-[6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86707111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).