6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid

C25H20FN5O3 — CID 168964965

IUPAC6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESC=CC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1ccn(Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C25H20FN5O3/c1-2-24(32)28-14-17-13-27-23(16-6-8-18(26)9-7-16)12-20(17)21-10-11-31(30-21)15-19-4-3-5-22(29-19)25(33)34/h2-13H,1,14-15H2,(H,28,32)(H,33,34)
InChIKeyPMNGWTRVOZIPET-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.69
Rot. Bonds8

About 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid

6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 168964965) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID168964965
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESC=CC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1ccn(Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C25H20FN5O3/c1-2-24(32)28-14-17-13-27-23(16-6-8-18(26)9-7-16)12-20(17)21-10-11-31(30-21)15-19-4-3-5-22(29-19)25(33)34/h2-13H,1,14-15H2,(H,28,32)(H,33,34)
InChIKeyPMNGWTRVOZIPET-UHFFFAOYSA-N
XLogP3.69
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid (CID 168964965) is 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid is C=CC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1ccn(Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is PMNGWTRVOZIPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-2-24(32)28-14-17-13-27-23(16-6-8-18(26)9-7-16)12-20(17)21-10-11-31(30-21)15-19-4-3-5-22(29-19)25(33)34/h2-13H,1,14-15H2,(H,28,32)(H,33,34).
What are the key properties of 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 457.47 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 168964965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).