1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C23H26F3N5O4S — CID 162358916

IUPAC1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC[C@H](C)n1nc(-c2cc(OC(F)F)ncc2F)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26F3N5O4S/c1-4-13(2)31-17-9-14(21(32)29-23(3)5-7-36(33,34)8-6-23)11-28-20(17)19(30-31)15-10-18(35-22(25)26)27-12-16(15)24/h9-13,22H,4-8H2,1-3H3,(H,29,32)/t13-/m0/s1
InChIKeyDDOYTALFPWUYLS-ZDUSSCGKSA-N
MW525.55 g/mol
LogP3.90
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358916) has the molecular formula C23H26F3N5O4S and a molecular weight of 525.55 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358916
Molecular FormulaC23H26F3N5O4S
Molecular Weight525.55 g/mol
Exact Mass525.17
IUPAC Name1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC[C@H](C)n1nc(-c2cc(OC(F)F)ncc2F)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H26F3N5O4S/c1-4-13(2)31-17-9-14(21(32)29-23(3)5-7-36(33,34)8-6-23)11-28-20(17)19(30-31)15-10-18(35-22(25)26)27-12-16(15)24/h9-13,22H,4-8H2,1-3H3,(H,29,32)/t13-/m0/s1
InChIKeyDDOYTALFPWUYLS-ZDUSSCGKSA-N
XLogP3.90
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358916) is 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC[C@H](C)n1nc(-c2cc(OC(F)F)ncc2F)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is DDOYTALFPWUYLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26F3N5O4S/c1-4-13(2)31-17-9-14(21(32)29-23(3)5-7-36(33,34)8-6-23)11-28-20(17)19(30-31)15-10-18(35-22(25)26)27-12-16(15)24/h9-13,22H,4-8H2,1-3H3,(H,29,32)/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).