N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide

C24H22FN5O4 — CID 170687589

IUPACN-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4cnoc4)n3)cc2F)C1
InChIInChI=1S/C24H22FN5O4/c1-2-22(31)30-10-4-5-15(13-30)23(32)29-20-9-8-17(11-18(20)25)27-24(33)21-7-3-6-19(28-21)16-12-26-34-14-16/h2-3,6-9,11-12,14-15H,1,4-5,10,13H2,(H,27,33)(H,29,32)/t15-/m1/s1
InChIKeyXOEYQRKCJFQPPX-OAHLLOKOSA-N
MW463.47 g/mol
LogP3.49
Rot. Bonds6

About N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide

N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide (PubChem CID 170687589) has the molecular formula C24H22FN5O4 and a molecular weight of 463.47 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide
PubChem CID170687589
Molecular FormulaC24H22FN5O4
Molecular Weight463.47 g/mol
Exact Mass463.17
IUPAC NameN-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4cnoc4)n3)cc2F)C1
InChIInChI=1S/C24H22FN5O4/c1-2-22(31)30-10-4-5-15(13-30)23(32)29-20-9-8-17(11-18(20)25)27-24(33)21-7-3-6-19(28-21)16-12-26-34-14-16/h2-3,6-9,11-12,14-15H,1,4-5,10,13H2,(H,27,33)(H,29,32)/t15-/m1/s1
InChIKeyXOEYQRKCJFQPPX-OAHLLOKOSA-N
XLogP3.49
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.49
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 N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide (CID 170687589) is N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide is C=CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(NC(=O)c3cccc(-c4cnoc4)n3)cc2F)C1.
What is the InChIKey of N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide?
The InChIKey is XOEYQRKCJFQPPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22FN5O4/c1-2-22(31)30-10-4-5-15(13-30)23(32)29-20-9-8-17(11-18(20)25)27-24(33)21-7-3-6-19(28-21)16-12-26-34-14-16/h2-3,6-9,11-12,14-15H,1,4-5,10,13H2,(H,27,33)(H,29,32)/t15-/m1/s1.
What are the key properties of N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide?
N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]phenyl]-6-(1,2-oxazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 170687589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).