2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C25H25N5O3 — CID 118038480

IUPAC2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H25N5O3/c1-2-23(31)27-18-14-15-30(16-18)22-13-12-21(24(26)32)25(29-22)28-17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-13,18H,1,14-16H2,(H2,26,32)(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeyJBXARHHICSUOJG-SFHVURJKSA-N
MW443.51 g/mol
LogP3.60
Rot. Bonds8

About 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118038480) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118038480
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H25N5O3/c1-2-23(31)27-18-14-15-30(16-18)22-13-12-21(24(26)32)25(29-22)28-17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-13,18H,1,14-16H2,(H2,26,32)(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeyJBXARHHICSUOJG-SFHVURJKSA-N
XLogP3.60
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
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 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118038480) is 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1.
What is the InChIKey of 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is JBXARHHICSUOJG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-2-23(31)27-18-14-15-30(16-18)22-13-12-21(24(26)32)25(29-22)28-17-8-10-20(11-9-17)33-19-6-4-3-5-7-19/h2-13,18H,1,14-16H2,(H2,26,32)(H,27,31)(H,28,29)/t18-/m0/s1.
What are the key properties of 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyanilino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118038480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).