3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide

C24H20F3N5O4S — CID 162359216

IUPAC3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cc3c(cn2)c(-c2cncc(OC(F)F)c2)nn3-c2ccc(F)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C24H20F3N5O4S/c1-24(6-7-37(34,35)13-24)30-22(33)19-9-20-18(12-29-19)21(14-8-17(11-28-10-14)36-23(26)27)31-32(20)16-4-2-15(25)3-5-16/h2-5,8-12,23H,6-7,13H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyNSBQDDAXICIPTK-DEOSSOPVSA-N
MW531.52 g/mol
LogP3.53
Rot. Bonds6

About 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide

3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 162359216) has the molecular formula C24H20F3N5O4S and a molecular weight of 531.52 g/mol. Its IUPAC name is 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID162359216
Molecular FormulaC24H20F3N5O4S
Molecular Weight531.52 g/mol
Exact Mass531.12
IUPAC Name3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cc3c(cn2)c(-c2cncc(OC(F)F)c2)nn3-c2ccc(F)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C24H20F3N5O4S/c1-24(6-7-37(34,35)13-24)30-22(33)19-9-20-18(12-29-19)21(14-8-17(11-28-10-14)36-23(26)27)31-32(20)16-4-2-15(25)3-5-16/h2-5,8-12,23H,6-7,13H2,1H3,(H,30,33)/t24-/m0/s1
InChIKeyNSBQDDAXICIPTK-DEOSSOPVSA-N
XLogP3.53
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide (CID 162359216) is 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cc3c(cn2)c(-c2cncc(OC(F)F)c2)nn3-c2ccc(F)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is NSBQDDAXICIPTK-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20F3N5O4S/c1-24(6-7-37(34,35)13-24)30-22(33)19-9-20-18(12-29-19)21(14-8-17(11-28-10-14)36-23(26)27)31-32(20)16-4-2-15(25)3-5-16/h2-5,8-12,23H,6-7,13H2,1H3,(H,30,33)/t24-/m0/s1.
What are the key properties of 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide?
3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 531.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 162359216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).