5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile

C19H11F3N4S — CID 155389705

IUPAC5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)cc32)s1
InChIInChI=1S/C19H11F3N4S/c20-16-4-1-11(5-15(16)19(21)22)12-6-18-17(24-8-12)9-25-26(18)10-14-3-2-13(7-23)27-14/h1-6,8-9,19H,10H2
InChIKeyBGMCJBDAEDJLKU-UHFFFAOYSA-N
MW384.39 g/mol
LogP5.16
Rot. Bonds4

About 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile

5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 155389705) has the molecular formula C19H11F3N4S and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile
PubChem CID155389705
Molecular FormulaC19H11F3N4S
Molecular Weight384.39 g/mol
Exact Mass384.07
IUPAC Name5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)cc32)s1
InChIInChI=1S/C19H11F3N4S/c20-16-4-1-11(5-15(16)19(21)22)12-6-18-17(24-8-12)9-25-26(18)10-14-3-2-13(7-23)27-14/h1-6,8-9,19H,10H2
InChIKeyBGMCJBDAEDJLKU-UHFFFAOYSA-N
XLogP5.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile (CID 155389705) is 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile is N#Cc1ccc(Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)cc32)s1.
What is the InChIKey of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is BGMCJBDAEDJLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4S/c20-16-4-1-11(5-15(16)19(21)22)12-6-18-17(24-8-12)9-25-26(18)10-14-3-2-13(7-23)27-14/h1-6,8-9,19H,10H2.
What are the key properties of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile?
5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 384.39 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 155389705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).