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

C22H21ClF3N5O2 — CID 122458431

IUPAC1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(=O)N1CCC(n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)CC1
InChIInChI=1S/C22H21ClF3N5O2/c1-12-18-19(23)17(21(33)28-15-5-3-14(4-6-15)22(24,25)26)11-27-20(18)31(29-12)16-7-9-30(10-8-16)13(2)32/h3-6,11,16H,7-10H2,1-2H3,(H,28,33)
InChIKeyHFKJAROZGKLNNV-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.85
Rot. Bonds3

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

1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458431) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458431
Molecular FormulaC22H21ClF3N5O2
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC Name1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(=O)N1CCC(n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)CC1
InChIInChI=1S/C22H21ClF3N5O2/c1-12-18-19(23)17(21(33)28-15-5-3-14(4-6-15)22(24,25)26)11-27-20(18)31(29-12)16-7-9-30(10-8-16)13(2)32/h3-6,11,16H,7-10H2,1-2H3,(H,28,33)
InChIKeyHFKJAROZGKLNNV-UHFFFAOYSA-N
XLogP4.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458431) is 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CC(=O)N1CCC(n2nc(C)c3c(Cl)c(C(=O)Nc4ccc(C(F)(F)F)cc4)cnc32)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HFKJAROZGKLNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-12-18-19(23)17(21(33)28-15-5-3-14(4-6-15)22(24,25)26)11-27-20(18)31(29-12)16-7-9-30(10-8-16)13(2)32/h3-6,11,16H,7-10H2,1-2H3,(H,28,33).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-4-chloro-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).