N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide

C60H40F3N9O4 — CID 123585371

IUPACN-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6c(-c7cc(=O)n(-c8ccc9c(c8)N(C(=O)C=C)CC9)c8c7cnc7ccc(-c9cnc(N)cc9C(F)(F)F)cc78)cccc6c5)cc4c32)ccc1C
InChIInChI=1S/C60H40F3N9O4/c1-4-53(73)69-50-24-39(14-9-32(50)3)71-55(75)18-13-37-28-65-48-16-11-34(22-43(48)58(37)71)38-21-36-7-6-8-41(57(36)68-29-38)42-26-56(76)72(40-15-10-33-19-20-70(51(33)25-40)54(74)5-2)59-44-23-35(12-17-49(44)66-31-46(42)59)45-30-67-52(64)27-47(45)60(61,62)63/h4-18,21-31H,1-2,19-20H2,3H3,(H2,64,67)(H,69,73)
InChIKeyKANLTKHMVNKRTC-UHFFFAOYSA-N
MW1008.03 g/mol
LogP11.44
Rot. Bonds8

About N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide

N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 123585371) has the molecular formula C60H40F3N9O4 and a molecular weight of 1008.03 g/mol. Its IUPAC name is N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
PubChem CID123585371
Molecular FormulaC60H40F3N9O4
Molecular Weight1008.03 g/mol
Exact Mass1007.32
IUPAC NameN-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6c(-c7cc(=O)n(-c8ccc9c(c8)N(C(=O)C=C)CC9)c8c7cnc7ccc(-c9cnc(N)cc9C(F)(F)F)cc78)cccc6c5)cc4c32)ccc1C
InChIInChI=1S/C60H40F3N9O4/c1-4-53(73)69-50-24-39(14-9-32(50)3)71-55(75)18-13-37-28-65-48-16-11-34(22-43(48)58(37)71)38-21-36-7-6-8-41(57(36)68-29-38)42-26-56(76)72(40-15-10-33-19-20-70(51(33)25-40)54(74)5-2)59-44-23-35(12-17-49(44)66-31-46(42)59)45-30-67-52(64)27-47(45)60(61,62)63/h4-18,21-31H,1-2,19-20H2,3H3,(H2,64,67)(H,69,73)
InChIKeyKANLTKHMVNKRTC-UHFFFAOYSA-N
XLogP11.44
TPSA170.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.03
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide with MolForge

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Related Compounds

9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 51358113
(2E)-3-[2-(piperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]-N-(quinolin-7-yl)prop-2-enamide
CID 11487127
9-(6-aminopyridin-3-yl)-1-(4-fluoro-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350805
QL-Xii-44
CID 73602845
N-[5-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide
CID 73776061
QL-Xii-45
CID 73776207
8-(6-Aminopyridin-3-yl)-3-methyl-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 89509300
N-[5-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]pyridin-2-yl]acetamide
CID 118077858
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]quinolin-8-yl]pyridin-2-yl]acetamide
CID 118087312
9-[6-(Dimethylamino)pyridin-3-yl]-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 118087423
N-[3-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 118346192
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]propanamide
CID 155249545

Frequently Asked Questions

What is the IUPAC name of N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide (CID 123585371) is N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6c(-c7cc(=O)n(-c8ccc9c(c8)N(C(=O)C=C)CC9)c8c7cnc7ccc(-c9cnc(N)cc9C(F)(F)F)cc78)cccc6c5)cc4c32)ccc1C.
What is the InChIKey of N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
The InChIKey is KANLTKHMVNKRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40F3N9O4/c1-4-53(73)69-50-24-39(14-9-32(50)3)71-55(75)18-13-37-28-65-48-16-11-34(22-43(48)58(37)71)38-21-36-7-6-8-41(57(36)68-29-38)42-26-56(76)72(40-15-10-33-19-20-70(51(33)25-40)54(74)5-2)59-44-23-35(12-17-49(44)66-31-46(42)59)45-30-67-52(64)27-47(45)60(61,62)63/h4-18,21-31H,1-2,19-20H2,3H3,(H2,64,67)(H,69,73).
What are the key properties of N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide?
N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 1008.03 g/mol, XLogP of 11.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[9-[8-[9-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-oxo-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-4-yl]quinolin-3-yl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 123585371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).