2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide

C26H28N4O4 — CID 153201797

IUPAC2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(C2(C)CC=C(C(N)=O)C(Oc3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C26H28N4O4/c1-3-23(31)28-18-14-16-30(17-18)26(2)15-13-22(24(27)32)25(29-26)34-21-11-9-20(10-12-21)33-19-7-5-4-6-8-19/h3-13,18H,1,14-17H2,2H3,(H2,27,32)(H,28,31)/t18-,26?/m0/s1
InChIKeyWKBFXKXOINNWQN-MDYZWHIJSA-N
MW460.53 g/mol
LogP3.16
Rot. Bonds7

About 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide

2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide (PubChem CID 153201797) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide.

Molecular Properties

Compound Name2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide
PubChem CID153201797
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(C2(C)CC=C(C(N)=O)C(Oc3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C26H28N4O4/c1-3-23(31)28-18-14-16-30(17-18)26(2)15-13-22(24(27)32)25(29-26)34-21-11-9-20(10-12-21)33-19-7-5-4-6-8-19/h3-13,18H,1,14-17H2,2H3,(H2,27,32)(H,28,31)/t18-,26?/m0/s1
InChIKeyWKBFXKXOINNWQN-MDYZWHIJSA-N
XLogP3.16
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.16
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

3-(4-phenoxyphenyl)-4-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-indole-7-carboxamide
CID 164897531
2-oxo-6-(4-phenoxyphenyl)-4-[3-(prop-2-enoylamino)pyrrolidin-1-yl]-1,3-dihydroimidazo[4,5-c]pyridine-7-carboxamide
CID 174240251
N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
CID 145119966
N-[1-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidin-3-yl]prop-2-enamide
CID 130294639
N-[1-(4-methoxyphenyl)pyrrolidin-3-yl]prop-2-enamide
CID 139018722
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
3-(prop-2-enoylamino)pyrrolidine-1-carboxamide
CID 130617016
N-[2-carbamimidoyl-3-(methylamino)-1-(4-phenoxyphenyl)-5,6,7,8-tetrahydroindolizin-6-yl]prop-2-enamide
CID 154977667
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide?
The IUPAC name of 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide (CID 153201797) is 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide.
What is the SMILES notation for 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide?
The canonical SMILES for 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide is C=CC(=O)N[C@H]1CCN(C2(C)CC=C(C(N)=O)C(Oc3ccc(Oc4ccccc4)cc3)=N2)C1.
What is the InChIKey of 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide?
The InChIKey is WKBFXKXOINNWQN-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-3-23(31)28-18-14-16-30(17-18)26(2)15-13-22(24(27)32)25(29-26)34-21-11-9-20(10-12-21)33-19-7-5-4-6-8-19/h3-13,18H,1,14-17H2,2H3,(H2,27,32)(H,28,31)/t18-,26?/m0/s1.
What are the key properties of 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide?
2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-phenoxyphenoxy)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-3H-pyridine-5-carboxamide is sourced from PubChem (CID 153201797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).