N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide

C33H27F2N5O4S — CID 123770557

IUPACN-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide
SMILESCN(C)CC=CC(=O)Nc1cc(Oc2ccc(NC(=O)c3cc4c(n(-c5ccc(F)cc5)c3=O)SC=C3CC34)cc2F)ccn1
InChIInChI=1S/C33H27F2N5O4S/c1-39(2)13-3-4-30(41)38-29-16-23(11-12-36-29)44-28-10-7-21(15-27(28)35)37-31(42)26-17-25-24-14-19(24)18-45-33(25)40(32(26)43)22-8-5-20(34)6-9-22/h3-12,15-18,24H,13-14H2,1-2H3,(H,37,42)(H,36,38,41)
InChIKeyKEHYUANZXBFQIU-UHFFFAOYSA-N
MW627.67 g/mol
LogP6.09
Rot. Bonds9

About N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide

N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide (PubChem CID 123770557) has the molecular formula C33H27F2N5O4S and a molecular weight of 627.67 g/mol. Its IUPAC name is N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide
PubChem CID123770557
Molecular FormulaC33H27F2N5O4S
Molecular Weight627.67 g/mol
Exact Mass627.18
IUPAC NameN-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide
SMILESCN(C)CC=CC(=O)Nc1cc(Oc2ccc(NC(=O)c3cc4c(n(-c5ccc(F)cc5)c3=O)SC=C3CC34)cc2F)ccn1
InChIInChI=1S/C33H27F2N5O4S/c1-39(2)13-3-4-30(41)38-29-16-23(11-12-36-29)44-28-10-7-21(15-27(28)35)37-31(42)26-17-25-24-14-19(24)18-45-33(25)40(32(26)43)22-8-5-20(34)6-9-22/h3-12,15-18,24H,13-14H2,1-2H3,(H,37,42)(H,36,38,41)
InChIKeyKEHYUANZXBFQIU-UHFFFAOYSA-N
XLogP6.09
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide with MolForge

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Related Compounds

N-[4-[[2-[[ethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 123595848
1-(cyclopropylmethyl)-N-[4-[[2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177374
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carbonyl]amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide
CID 164626343
N-[4-[2-fluoro-4-[[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonyl]amino]phenoxy]-2-pyridinyl]morpholine-4-carboxamide
CID 71488984
N-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177372
N-[4-[[2-[[5-(dimethylsulfamoyl)-4-methyl-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169302869
2-(dimethylamino)-4-(4-fluorophenyl)-N-(3-fluoro-4-pyridin-4-yloxyphenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 123855499
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 162664657
N-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluorophenyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177442
3-(4-fluorophenyl)-N-[3-fluoro-4-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 169302849
N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide
CID 58158592
3-amino-N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-methyl-2-oxo-1H-imidazole-5-carbonyl]amino]phenoxy]-2-pyridinyl]piperidine-1-carboxamide
CID 175548235

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide?
The IUPAC name of N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide (CID 123770557) is N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide.
What is the SMILES notation for N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide?
The canonical SMILES for N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide is CN(C)CC=CC(=O)Nc1cc(Oc2ccc(NC(=O)c3cc4c(n(-c5ccc(F)cc5)c3=O)SC=C3CC34)cc2F)ccn1.
What is the InChIKey of N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide?
The InChIKey is KEHYUANZXBFQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O4S/c1-39(2)13-3-4-30(41)38-29-16-23(11-12-36-29)44-28-10-7-21(15-27(28)35)37-31(42)26-17-25-24-14-19(24)18-45-33(25)40(32(26)43)22-8-5-20(34)6-9-22/h3-12,15-18,24H,13-14H2,1-2H3,(H,37,42)(H,36,38,41).
What are the key properties of N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide?
N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide has a molecular weight of 627.67 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(dimethylamino)but-2-enoylamino]-4-pyridinyl]oxy]-3-fluorophenyl]-8-(4-fluorophenyl)-9-oxo-6-thia-8-azatricyclo[5.4.0.02,4]undeca-1(7),4,10-triene-10-carboxamide is sourced from PubChem (CID 123770557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).