1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide

C34H34FN7O4 — CID 166779770

IUPAC1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide
SMILESC=N/C(=C\c1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)nc2C)ccnc1C)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C34H34FN7O4/c1-21-27(20-28(36-3)33(44)39-24-14-18-41(4)19-15-24)30(13-16-37-21)46-29-11-12-31(38-22(29)2)40-32(43)26-6-5-17-42(34(26)45)25-9-7-23(35)8-10-25/h5-13,16-17,20,24H,3,14-15,18-19H2,1-2,4H3,(H,39,44)(H,38,40,43)/b28-20-
InChIKeyWRBRWUAYLRTMNG-RRAHZORUSA-N
MW623.69 g/mol
LogP4.68
Rot. Bonds9

About 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide

1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide (PubChem CID 166779770) has the molecular formula C34H34FN7O4 and a molecular weight of 623.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide
PubChem CID166779770
Molecular FormulaC34H34FN7O4
Molecular Weight623.69 g/mol
Exact Mass623.27
IUPAC Name1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide
SMILESC=N/C(=C\c1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)nc2C)ccnc1C)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C34H34FN7O4/c1-21-27(20-28(36-3)33(44)39-24-14-18-41(4)19-15-24)30(13-16-37-21)46-29-11-12-31(38-22(29)2)40-32(43)26-6-5-17-42(34(26)45)25-9-7-23(35)8-10-25/h5-13,16-17,20,24H,3,14-15,18-19H2,1-2,4H3,(H,39,44)(H,38,40,43)/b28-20-
InChIKeyWRBRWUAYLRTMNG-RRAHZORUSA-N
XLogP4.68
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide (CID 166779770) is 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide is C=N/C(=C\c1c(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)nc2C)ccnc1C)C(=O)NC1CCN(C)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide?
The InChIKey is WRBRWUAYLRTMNG-RRAHZORUSA-N. The full InChI is InChI=1S/C34H34FN7O4/c1-21-27(20-28(36-3)33(44)39-24-14-18-41(4)19-15-24)30(13-16-37-21)46-29-11-12-31(38-22(29)2)40-32(43)26-6-5-17-42(34(26)45)25-9-7-23(35)8-10-25/h5-13,16-17,20,24H,3,14-15,18-19H2,1-2,4H3,(H,39,44)(H,38,40,43)/b28-20-.
What are the key properties of 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide?
1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide has a molecular weight of 623.69 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[6-methyl-5-[[2-methyl-3-[(Z)-2-(methylideneamino)-3-[(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]-4-pyridinyl]oxy]-2-pyridinyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 166779770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).