4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H14ClF3N4O2 — CID 18583510

IUPAC4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H14ClF3N4O2/c1-12-17-18(22)16(11-26-19(17)29(28-12)14-5-3-2-4-6-14)20(30)27-13-7-9-15(10-8-13)31-21(23,24)25/h2-11H,1H3,(H,27,30)
InChIKeyFTHGBMDULNPCLV-UHFFFAOYSA-N
MW446.82 g/mol
LogP5.53
Rot. Bonds4

About 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 18583510) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID18583510
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Name4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C21H14ClF3N4O2/c1-12-17-18(22)16(11-26-19(17)29(28-12)14-5-3-2-4-6-14)20(30)27-13-7-9-15(10-8-13)31-21(23,24)25/h2-11H,1H3,(H,27,30)
InChIKeyFTHGBMDULNPCLV-UHFFFAOYSA-N
XLogP5.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 18583510) is 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(-c2ccccc2)c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is FTHGBMDULNPCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c1-12-17-18(22)16(11-26-19(17)29(28-12)14-5-3-2-4-6-14)20(30)27-13-7-9-15(10-8-13)31-21(23,24)25/h2-11H,1H3,(H,27,30).
What are the key properties of 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 446.82 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-phenyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 18583510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).