3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide

C23H19F3N6O4S — CID 162358980

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C23H19F3N6O4S/c1-23(5-6-37(34,35)12-23)30-20(33)14-8-17-19(27-9-14)18(13-3-2-4-16(7-13)36-21(25)26)31-32(17)22-28-10-15(24)11-29-22/h2-4,7-11,21H,5-6,12H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyCSMFWUKVCOOUPB-QHCPKHFHSA-N
MW532.50 g/mol
LogP2.92
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358980) has the molecular formula C23H19F3N6O4S and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358980
Molecular FormulaC23H19F3N6O4S
Molecular Weight532.50 g/mol
Exact Mass532.11
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C23H19F3N6O4S/c1-23(5-6-37(34,35)12-23)30-20(33)14-8-17-19(27-9-14)18(13-3-2-4-16(7-13)36-21(25)26)31-32(17)22-28-10-15(24)11-29-22/h2-4,7-11,21H,5-6,12H2,1H3,(H,30,33)/t23-/m0/s1
InChIKeyCSMFWUKVCOOUPB-QHCPKHFHSA-N
XLogP2.92
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358980) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ncc(F)cn4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is CSMFWUKVCOOUPB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19F3N6O4S/c1-23(5-6-37(34,35)12-23)30-20(33)14-8-17-19(27-9-14)18(13-3-2-4-16(7-13)36-21(25)26)31-32(17)22-28-10-15(24)11-29-22/h2-4,7-11,21H,5-6,12H2,1H3,(H,30,33)/t23-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 532.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).