6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide

C25H25N5O3 — CID 174820378

IUPAC6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide
SMILESC=CC(=O)C1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1N
InChIInChI=1S/C25H25N5O3/c1-2-21(31)19-14-15-30(23(19)26)22-13-12-20(24(27)32)25(29-22)28-16-8-10-18(11-9-16)33-17-6-4-3-5-7-17/h2-13,19,23H,1,14-15,26H2,(H2,27,32)(H,28,29)
InChIKeyOKPKKONNAYZEMF-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.58
Rot. Bonds8

About 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide

6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide (PubChem CID 174820378) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide
PubChem CID174820378
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide
SMILESC=CC(=O)C1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1N
InChIInChI=1S/C25H25N5O3/c1-2-21(31)19-14-15-30(23(19)26)22-13-12-20(24(27)32)25(29-22)28-16-8-10-18(11-9-16)33-17-6-4-3-5-7-17/h2-13,19,23H,1,14-15,26H2,(H2,27,32)(H,28,29)
InChIKeyOKPKKONNAYZEMF-UHFFFAOYSA-N
XLogP3.58
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide?
The IUPAC name of 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide (CID 174820378) is 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide?
The canonical SMILES for 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide is C=CC(=O)C1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1N.
What is the InChIKey of 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide?
The InChIKey is OKPKKONNAYZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-2-21(31)19-14-15-30(23(19)26)22-13-12-20(24(27)32)25(29-22)28-16-8-10-18(11-9-16)33-17-6-4-3-5-7-17/h2-13,19,23H,1,14-15,26H2,(H2,27,32)(H,28,29).
What are the key properties of 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide?
6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-3-prop-2-enoylpyrrolidin-1-yl)-2-(4-phenoxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 174820378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).