5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide

C26H25FN4O4 — CID 123773558

IUPAC5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide
SMILESCC=CC(=O)NC1CCN(c2cnc(Oc3ccc(Oc4cccc(F)c4)cc3)c(C(N)=O)c2)C1
InChIInChI=1S/C26H25FN4O4/c1-2-4-24(32)30-18-11-12-31(16-18)19-14-23(25(28)33)26(29-15-19)35-21-9-7-20(8-10-21)34-22-6-3-5-17(27)13-22/h2-10,13-15,18H,11-12,16H2,1H3,(H2,28,33)(H,30,32)
InChIKeyZXXIBXLLHWENSV-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.18
Rot. Bonds8

About 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide

5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide (PubChem CID 123773558) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide
PubChem CID123773558
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide
SMILESCC=CC(=O)NC1CCN(c2cnc(Oc3ccc(Oc4cccc(F)c4)cc3)c(C(N)=O)c2)C1
InChIInChI=1S/C26H25FN4O4/c1-2-4-24(32)30-18-11-12-31(16-18)19-14-23(25(28)33)26(29-15-19)35-21-9-7-20(8-10-21)34-22-6-3-5-17(27)13-22/h2-10,13-15,18H,11-12,16H2,1H3,(H2,28,33)(H,30,32)
InChIKeyZXXIBXLLHWENSV-UHFFFAOYSA-N
XLogP4.18
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.18
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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Related Compounds

[1-[5-carbamoyl-6-[4-(3-fluorophenoxy)phenoxy]-3-pyridinyl]piperidin-3-yl]carbamic acid
CID 118038505
5-(3-aminopiperidin-1-yl)-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxylic acid
CID 122513227
5-(5-but-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 123449393
5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 123730016
5-chloro-2-(3-fluorophenoxy)pyridine-3-carboxamide
CID 141112034
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 110478479
tert-butyl N-[(3S)-1-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 118043280
2-amino-N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 110480014
methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118043269
N-[1-(3-fluorophenyl)pyrrolidin-3-yl]-2-methoxyacetamide
CID 110479175
3-(4-fluorophenoxy)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144700
methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-3-carboxylate
CID 146756096

Frequently Asked Questions

What is the IUPAC name of 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide?
The IUPAC name of 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide (CID 123773558) is 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide is CC=CC(=O)NC1CCN(c2cnc(Oc3ccc(Oc4cccc(F)c4)cc3)c(C(N)=O)c2)C1.
What is the InChIKey of 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide?
The InChIKey is ZXXIBXLLHWENSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-2-4-24(32)30-18-11-12-31(16-18)19-14-23(25(28)33)26(29-15-19)35-21-9-7-20(8-10-21)34-22-6-3-5-17(27)13-22/h2-10,13-15,18H,11-12,16H2,1H3,(H2,28,33)(H,30,32).
What are the key properties of 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide?
5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(but-2-enoylamino)pyrrolidin-1-yl]-2-[4-(3-fluorophenoxy)phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 123773558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).