N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C42H29F3N6O5 — CID 21081783

IUPACN-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN(C)CC#Cc1cn(C(=O)c2cccn(-c3ccc(F)cc3)c2=O)c2nccc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C42H29F3N6O5/c1-48(2)21-3-6-26-25-51(42(55)33-8-5-23-50(41(33)54)31-16-11-28(44)12-17-31)38-37(26)36(19-20-46-38)56-35-18-13-29(24-34(35)45)47-39(52)32-7-4-22-49(40(32)53)30-14-9-27(43)10-15-30/h4-5,7-20,22-25H,21H2,1-2H3,(H,47,52)
InChIKeyULFMSEUXQMGXTB-UHFFFAOYSA-N
MW754.73 g/mol
LogP6.40
Rot. Bonds8

About N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 21081783) has the molecular formula C42H29F3N6O5 and a molecular weight of 754.73 g/mol. Its IUPAC name is N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID21081783
Molecular FormulaC42H29F3N6O5
Molecular Weight754.73 g/mol
Exact Mass754.22
IUPAC NameN-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN(C)CC#Cc1cn(C(=O)c2cccn(-c3ccc(F)cc3)c2=O)c2nccc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C42H29F3N6O5/c1-48(2)21-3-6-26-25-51(42(55)33-8-5-23-50(41(33)54)31-16-11-28(44)12-17-31)38-37(26)36(19-20-46-38)56-35-18-13-29(24-34(35)45)47-39(52)32-7-4-22-49(40(32)53)30-14-9-27(43)10-15-30/h4-5,7-20,22-25H,21H2,1-2H3,(H,47,52)
InChIKeyULFMSEUXQMGXTB-UHFFFAOYSA-N
XLogP6.40
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-amino-3-prop-1-ynyl-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 155555771
1-(4-fluorophenyl)-N-[3-fluoro-4-(6-pyridin-4-ylpyrazolo[1,5-a]pyridin-4-yl)oxyphenyl]-2-oxopyridine-3-carboxamide
CID 118203931
N-[4-[[3-(2-aminoethylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 46852479
1-(4-fluorophenyl)-N-[3-fluoro-4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxyphenyl]-2-oxopyridine-3-carboxamide
CID 118197847
N-[4-[[5-(3-aminopropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide;ethoxyethane;N-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 163429581
N-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]-2-oxo-1-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 71579393
N-[4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 56657971
1-(4-fluorophenyl)-2-oxo-N-[4-[(2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]pyridine-3-carboxamide
CID 71678236
N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 139511736
N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(pyridin-2-ylamino)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 123837784
N-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide;4-ethoxy-N-[4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 163991200
1-(4-fluorophenyl)-N-[3-fluoro-4-[[6-propan-2-ylidene-1-[(Z)-prop-1-enyl]-1,2,4-triazin-5-yl]oxy]phenyl]-2-oxopyridine-3-carboxamide
CID 143480769

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 21081783) is N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is CN(C)CC#Cc1cn(C(=O)c2cccn(-c3ccc(F)cc3)c2=O)c2nccc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c12.
What is the InChIKey of N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is ULFMSEUXQMGXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F3N6O5/c1-48(2)21-3-6-26-25-51(42(55)33-8-5-23-50(41(33)54)31-16-11-28(44)12-17-31)38-37(26)36(19-20-46-38)56-35-18-13-29(24-34(35)45)47-39(52)32-7-4-22-49(40(32)53)30-14-9-27(43)10-15-30/h4-5,7-20,22-25H,21H2,1-2H3,(H,47,52).
What are the key properties of N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 754.73 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(dimethylamino)prop-1-ynyl]-1-[1-(4-fluorophenyl)-2-oxopyridine-3-carbonyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 21081783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).