3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide

C17H14F3N5O — CID 146612014

IUPAC3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]nc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)c2c1
InChIInChI=1S/C17H14F3N5O/c18-9-1-2-13(20)11(4-9)14-5-10(19)7-25(14)17-12-3-8(15(21)26)6-22-16(12)23-24-17/h1-4,6,10,14H,5,7H2,(H2,21,26)(H,22,23,24)/t10-,14+/m0/s1
InChIKeyDKXUSRKBSLEATL-IINYFYTJSA-N
MW361.33 g/mol
LogP2.62
Rot. Bonds3

About 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide

3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 146612014) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
PubChem CID146612014
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]nc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)c2c1
InChIInChI=1S/C17H14F3N5O/c18-9-1-2-13(20)11(4-9)14-5-10(19)7-25(14)17-12-3-8(15(21)26)6-22-16(12)23-24-17/h1-4,6,10,14H,5,7H2,(H2,21,26)(H,22,23,24)/t10-,14+/m0/s1
InChIKeyDKXUSRKBSLEATL-IINYFYTJSA-N
XLogP2.62
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide (CID 146612014) is 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]nc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)c2c1.
What is the InChIKey of 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is DKXUSRKBSLEATL-IINYFYTJSA-N. The full InChI is InChI=1S/C17H14F3N5O/c18-9-1-2-13(20)11(4-9)14-5-10(19)7-25(14)17-12-3-8(15(21)26)6-22-16(12)23-24-17/h1-4,6,10,14H,5,7H2,(H2,21,26)(H,22,23,24)/t10-,14+/m0/s1.
What are the key properties of 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide?
3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 361.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 146612014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).