N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide

C19H15F5N4O2S — CID 135872804

IUPACN-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1nsc2[nH]cc(C(=O)Nc3ccc(N4CCC(F)(F)C4)cc3C(F)(F)F)c(=O)c12
InChIInChI=1S/C19H15F5N4O2S/c1-9-14-15(29)11(7-25-17(14)31-27-9)16(30)26-13-3-2-10(6-12(13)19(22,23)24)28-5-4-18(20,21)8-28/h2-3,6-7H,4-5,8H2,1H3,(H,25,29)(H,26,30)
InChIKeyBLFSKVFOUUNBMW-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.41
Rot. Bonds3

About N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide

N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 135872804) has the molecular formula C19H15F5N4O2S and a molecular weight of 458.41 g/mol. Its IUPAC name is N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide
PubChem CID135872804
Molecular FormulaC19H15F5N4O2S
Molecular Weight458.41 g/mol
Exact Mass458.08
IUPAC NameN-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide
SMILESCc1nsc2[nH]cc(C(=O)Nc3ccc(N4CCC(F)(F)C4)cc3C(F)(F)F)c(=O)c12
InChIInChI=1S/C19H15F5N4O2S/c1-9-14-15(29)11(7-25-17(14)31-27-9)16(30)26-13-3-2-10(6-12(13)19(22,23)24)28-5-4-18(20,21)8-28/h2-3,6-7H,4-5,8H2,1H3,(H,25,29)(H,26,30)
InChIKeyBLFSKVFOUUNBMW-UHFFFAOYSA-N
XLogP4.41
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide (CID 135872804) is N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide is Cc1nsc2[nH]cc(C(=O)Nc3ccc(N4CCC(F)(F)C4)cc3C(F)(F)F)c(=O)c12.
What is the InChIKey of N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is BLFSKVFOUUNBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O2S/c1-9-14-15(29)11(7-25-17(14)31-27-9)16(30)26-13-3-2-10(6-12(13)19(22,23)24)28-5-4-18(20,21)8-28/h2-3,6-7H,4-5,8H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide?
N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 458.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 135872804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).