4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid

C22H18FN3O3 — CID 71010088

IUPAC4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid
SMILESC/C=C(/c1ccc(C(=O)O)cc1)c1ccc(NC(=O)c2cncc(F)c2C)nc1
InChIInChI=1S/C22H18FN3O3/c1-3-17(14-4-6-15(7-5-14)22(28)29)16-8-9-20(25-10-16)26-21(27)18-11-24-12-19(23)13(18)2/h3-12H,1-2H3,(H,28,29)(H,25,26,27)/b17-3-
InChIKeySSFZBDKBNFALSV-YPEHOIGNSA-N
MW391.40 g/mol
LogP4.33
Rot. Bonds5

About 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid

4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid (PubChem CID 71010088) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid
PubChem CID71010088
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid
SMILESC/C=C(/c1ccc(C(=O)O)cc1)c1ccc(NC(=O)c2cncc(F)c2C)nc1
InChIInChI=1S/C22H18FN3O3/c1-3-17(14-4-6-15(7-5-14)22(28)29)16-8-9-20(25-10-16)26-21(27)18-11-24-12-19(23)13(18)2/h3-12H,1-2H3,(H,28,29)(H,25,26,27)/b17-3-
InChIKeySSFZBDKBNFALSV-YPEHOIGNSA-N
XLogP4.33
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid (CID 71010088) is 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid is C/C=C(/c1ccc(C(=O)O)cc1)c1ccc(NC(=O)c2cncc(F)c2C)nc1.
What is the InChIKey of 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
The InChIKey is SSFZBDKBNFALSV-YPEHOIGNSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-3-17(14-4-6-15(7-5-14)22(28)29)16-8-9-20(25-10-16)26-21(27)18-11-24-12-19(23)13(18)2/h3-12H,1-2H3,(H,28,29)(H,25,26,27)/b17-3-.
What are the key properties of 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid?
4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid has a molecular weight of 391.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[6-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]-3-pyridinyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 71010088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).