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

C22H17ClF3N5O2 — CID 122457289

IUPAC4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1cncc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)c1
InChIInChI=1S/C22H17ClF3N5O2/c1-12-18-19(23)17(21(32)29-15-5-3-14(4-6-15)22(24,25)26)10-28-20(18)31(30-12)11-13-7-16(33-2)9-27-8-13/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyBATLIJMPFZXCPX-UHFFFAOYSA-N
MW475.86 g/mol
LogP5.12
Rot. Bonds5

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

4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457289) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457289
Molecular FormulaC22H17ClF3N5O2
Molecular Weight475.86 g/mol
Exact Mass475.10
IUPAC Name4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1cncc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)c1
InChIInChI=1S/C22H17ClF3N5O2/c1-12-18-19(23)17(21(32)29-15-5-3-14(4-6-15)22(24,25)26)10-28-20(18)31(30-12)11-13-7-16(33-2)9-27-8-13/h3-10H,11H2,1-2H3,(H,29,32)
InChIKeyBATLIJMPFZXCPX-UHFFFAOYSA-N
XLogP5.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.86
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457289) is 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is COc1cncc(Cn2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)c1.
What is the InChIKey of 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BATLIJMPFZXCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-12-18-19(23)17(21(32)29-15-5-3-14(4-6-15)22(24,25)26)10-28-20(18)31(30-12)11-13-7-16(33-2)9-27-8-13/h3-10H,11H2,1-2H3,(H,29,32).
What are the key properties of 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 475.86 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(5-methoxy-3-pyridinyl)methyl]-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).