N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide

C39H44F4N8O5S — CID 138677505

IUPACN-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCCN(c1nccnc1CNc1nc(-c2cc(F)c(OCc3ccccc3)cc2CC(F)(F)F)cc2c1c(C(=O)NC(C)(C)C)nn2C1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C39H44F4N8O5S/c1-6-50(57(5,53)54)36-29(44-15-16-45-36)22-46-35-33-30(51(32-14-10-11-17-55-32)49-34(33)37(52)48-38(2,3)4)20-28(47-35)26-19-27(40)31(18-25(26)21-39(41,42)43)56-23-24-12-8-7-9-13-24/h7-9,12-13,15-16,18-20,32H,6,10-11,14,17,21-23H2,1-5H3,(H,46,47)(H,48,52)
InChIKeyZYOKXEDRXZCBLV-UHFFFAOYSA-N
MW812.89 g/mol
LogP7.34
Rot. Bonds13

About N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide

N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 138677505) has the molecular formula C39H44F4N8O5S and a molecular weight of 812.89 g/mol. Its IUPAC name is N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID138677505
Molecular FormulaC39H44F4N8O5S
Molecular Weight812.89 g/mol
Exact Mass812.31
IUPAC NameN-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCCN(c1nccnc1CNc1nc(-c2cc(F)c(OCc3ccccc3)cc2CC(F)(F)F)cc2c1c(C(=O)NC(C)(C)C)nn2C1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C39H44F4N8O5S/c1-6-50(57(5,53)54)36-29(44-15-16-45-36)22-46-35-33-30(51(32-14-10-11-17-55-32)49-34(33)37(52)48-38(2,3)4)20-28(47-35)26-19-27(40)31(18-25(26)21-39(41,42)43)56-23-24-12-8-7-9-13-24/h7-9,12-13,15-16,18-20,32H,6,10-11,14,17,21-23H2,1-5H3,(H,46,47)(H,48,52)
InChIKeyZYOKXEDRXZCBLV-UHFFFAOYSA-N
XLogP7.34
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide (CID 138677505) is N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide is CCN(c1nccnc1CNc1nc(-c2cc(F)c(OCc3ccccc3)cc2CC(F)(F)F)cc2c1c(C(=O)NC(C)(C)C)nn2C1CCCCO1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is ZYOKXEDRXZCBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F4N8O5S/c1-6-50(57(5,53)54)36-29(44-15-16-45-36)22-46-35-33-30(51(32-14-10-11-17-55-32)49-34(33)37(52)48-38(2,3)4)20-28(47-35)26-19-27(40)31(18-25(26)21-39(41,42)43)56-23-24-12-8-7-9-13-24/h7-9,12-13,15-16,18-20,32H,6,10-11,14,17,21-23H2,1-5H3,(H,46,47)(H,48,52).
What are the key properties of N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide?
N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 812.89 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[3-[ethyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-6-[5-fluoro-4-phenylmethoxy-2-(2,2,2-trifluoroethyl)phenyl]-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 138677505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).