3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid

C21H23N5O2 — CID 118961708

IUPAC3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid
SMILESC[C@H]1CN(C)C[C@@H]1n1ncc(-c2ccccc2)c1Nc1cnccc1C(=O)O
InChIInChI=1S/C21H23N5O2/c1-14-12-25(2)13-19(14)26-20(17(10-23-26)15-6-4-3-5-7-15)24-18-11-22-9-8-16(18)21(27)28/h3-11,14,19,24H,12-13H2,1-2H3,(H,27,28)/t14-,19-/m0/s1
InChIKeyAOWQDSCSDNOXKD-LIRRHRJNSA-N
MW377.45 g/mol
LogP3.51
Rot. Bonds5

About 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid

3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid (PubChem CID 118961708) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid
PubChem CID118961708
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid
SMILESC[C@H]1CN(C)C[C@@H]1n1ncc(-c2ccccc2)c1Nc1cnccc1C(=O)O
InChIInChI=1S/C21H23N5O2/c1-14-12-25(2)13-19(14)26-20(17(10-23-26)15-6-4-3-5-7-15)24-18-11-22-9-8-16(18)21(27)28/h3-11,14,19,24H,12-13H2,1-2H3,(H,27,28)/t14-,19-/m0/s1
InChIKeyAOWQDSCSDNOXKD-LIRRHRJNSA-N
XLogP3.51
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid (CID 118961708) is 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid is C[C@H]1CN(C)C[C@@H]1n1ncc(-c2ccccc2)c1Nc1cnccc1C(=O)O.
What is the InChIKey of 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is AOWQDSCSDNOXKD-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-12-25(2)13-19(14)26-20(17(10-23-26)15-6-4-3-5-7-15)24-18-11-22-9-8-16(18)21(27)28/h3-11,14,19,24H,12-13H2,1-2H3,(H,27,28)/t14-,19-/m0/s1.
What are the key properties of 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid?
3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 377.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-4-phenylpyrazol-5-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118961708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).