2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide

C25H25FN4O3 — CID 144819269

IUPAC2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(OC4=CC=C(F)CC4)cc3)n2)CC1
InChIInChI=1S/C25H25FN4O3/c1-2-23(31)30-15-13-29(14-16-30)22-12-11-21(25(27)32)24(28-22)17-3-7-19(8-4-17)33-20-9-5-18(26)6-10-20/h2-5,7-9,11-12H,1,6,10,13-16H2,(H2,27,32)
InChIKeyNDIHFWKBHOSJPE-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.59
Rot. Bonds6

About 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide

2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 144819269) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID144819269
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(OC4=CC=C(F)CC4)cc3)n2)CC1
InChIInChI=1S/C25H25FN4O3/c1-2-23(31)30-15-13-29(14-16-30)22-12-11-21(25(27)32)24(28-22)17-3-7-19(8-4-17)33-20-9-5-18(26)6-10-20/h2-5,7-9,11-12H,1,6,10,13-16H2,(H2,27,32)
InChIKeyNDIHFWKBHOSJPE-UHFFFAOYSA-N
XLogP3.59
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide (CID 144819269) is 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide is C=CC(=O)N1CCN(c2ccc(C(N)=O)c(-c3ccc(OC4=CC=C(F)CC4)cc3)n2)CC1.
What is the InChIKey of 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is NDIHFWKBHOSJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-2-23(31)30-15-13-29(14-16-30)22-12-11-21(25(27)32)24(28-22)17-3-7-19(8-4-17)33-20-9-5-18(26)6-10-20/h2-5,7-9,11-12H,1,6,10,13-16H2,(H2,27,32).
What are the key properties of 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide?
2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorocyclohexa-1,3-dien-1-yl)oxyphenyl]-6-(4-prop-2-enoylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 144819269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).