N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

C22H22F3N5O3 — CID 55781927

IUPACN-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)n1ncc2cc(C(=O)Nc3ccc(NC(=O)C4CCCO4)cc3C(F)(F)F)cnc21
InChIInChI=1S/C22H22F3N5O3/c1-12(2)30-19-13(11-27-30)8-14(10-26-19)20(31)29-17-6-5-15(9-16(17)22(23,24)25)28-21(32)18-4-3-7-33-18/h5-6,8-12,18H,3-4,7H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyXVYSPCRDQDVCLI-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.40
Rot. Bonds5

About N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 55781927) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID55781927
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC NameN-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)n1ncc2cc(C(=O)Nc3ccc(NC(=O)C4CCCO4)cc3C(F)(F)F)cnc21
InChIInChI=1S/C22H22F3N5O3/c1-12(2)30-19-13(11-27-30)8-14(10-26-19)20(31)29-17-6-5-15(9-16(17)22(23,24)25)28-21(32)18-4-3-7-33-18/h5-6,8-12,18H,3-4,7H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyXVYSPCRDQDVCLI-UHFFFAOYSA-N
XLogP4.40
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55782305
6-(dimethylamino)-N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87001389
N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 55782053
N-[4-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 78886392
(2R)-N-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 51958687
N-[4-[(4-chloro-3-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782239
N-[4-(3,3-diphenylpropanoylamino)-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781955
N-[4-[[3-(2-methylsulfanylimidazol-1-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781928
ethyl 2-methyl-6-[[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 55782300
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 35247874
N-[4-[(5-chloro-2-methoxybenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781948
N-[4-[(2-chloro-5-nitrobenzoyl)amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55781980

Frequently Asked Questions

What is the IUPAC name of N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 55781927) is N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is CC(C)n1ncc2cc(C(=O)Nc3ccc(NC(=O)C4CCCO4)cc3C(F)(F)F)cnc21.
What is the InChIKey of N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XVYSPCRDQDVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-12(2)30-19-13(11-27-30)8-14(10-26-19)20(31)29-17-6-5-15(9-16(17)22(23,24)25)28-21(32)18-4-3-7-33-18/h5-6,8-12,18H,3-4,7H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(oxolane-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 55781927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).