1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide

C30H26F2N6O4S — CID 126547154

IUPAC1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide
SMILESC=Nc1c(N(C)CCO)c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1SC
InChIInChI=1S/C30H26F2N6O4S/c1-33-25-26(37(2)14-15-39)24(29(41)38(30(25)43-3)19-7-4-17(31)5-8-19)28(40)36-18-6-9-23(21(32)16-18)42-22-11-13-35-27-20(22)10-12-34-27/h4-13,16,39H,1,14-15H2,2-3H3,(H,34,35)(H,36,40)
InChIKeySDYUCQGLSKPSRZ-UHFFFAOYSA-N
MW604.64 g/mol
LogP5.52
Rot. Bonds10

About 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide

1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide (PubChem CID 126547154) has the molecular formula C30H26F2N6O4S and a molecular weight of 604.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide
PubChem CID126547154
Molecular FormulaC30H26F2N6O4S
Molecular Weight604.64 g/mol
Exact Mass604.17
IUPAC Name1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide
SMILESC=Nc1c(N(C)CCO)c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1SC
InChIInChI=1S/C30H26F2N6O4S/c1-33-25-26(37(2)14-15-39)24(29(41)38(30(25)43-3)19-7-4-17(31)5-8-19)28(40)36-18-6-9-23(21(32)16-18)42-22-11-13-35-27-20(22)10-12-34-27/h4-13,16,39H,1,14-15H2,2-3H3,(H,34,35)(H,36,40)
InChIKeySDYUCQGLSKPSRZ-UHFFFAOYSA-N
XLogP5.52
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxopyridine-3-carboxamide
CID 21081774
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(propylamino)acetamide
CID 59819825
N'-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-N-(3-methoxyphenyl)propanediamide
CID 58799072
1-(3,4-difluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 141481088
1-(4-fluorophenyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrazole-3-carboxamide
CID 166467832
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CID 141481094
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide
CID 127030562
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 86288903
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-(2-methylbutan-2-ylamino)acetamide
CID 59819813
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]acetamide
CID 59819767
N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]-7-(dimethylamino)-4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 71488776
[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]-2-oxoethyl]-(2-methylbutan-2-yl)azanium chloride
CID 157277106

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide (CID 126547154) is 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide is C=Nc1c(N(C)CCO)c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1SC.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide?
The InChIKey is SDYUCQGLSKPSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O4S/c1-33-25-26(37(2)14-15-39)24(29(41)38(30(25)43-3)19-7-4-17(31)5-8-19)28(40)36-18-6-9-23(21(32)16-18)42-22-11-13-35-27-20(22)10-12-34-27/h4-13,16,39H,1,14-15H2,2-3H3,(H,34,35)(H,36,40).
What are the key properties of 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide?
1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-[2-hydroxyethyl(methyl)amino]-5-(methylideneamino)-6-methylsulfanyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 126547154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).