1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine

C38H45F2N7O3S — CID 145189087

IUPAC1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine
SMILESCNC1CCN(C(C)C)CC1.CS.[H]/N=C(\C=C)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cn1
InChIInChI=1S/C28H21F2N5O3.C9H20N2.CH4S/c1-2-21(31)23-14-22-19(15-33-23)24(9-12-32-22)38-25-8-7-18(13-20(25)30)35-27(37)28(10-11-28)26(36)34-17-5-3-16(29)4-6-17;1-8(2)11-6-4-9(10-3)5-7-11;1-2/h2-9,12-15,31H,1,10-11H2,(H,34,36)(H,35,37);8-10H,4-7H2,1-3H3;2H,1H3/b31-21+;;
InChIKeyGCVQQMSNHDTMBM-ISTFXRQPSA-N
MW717.89 g/mol
LogP7.24
Rot. Bonds10

About 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine

1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine (PubChem CID 145189087) has the molecular formula C38H45F2N7O3S and a molecular weight of 717.89 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine
PubChem CID145189087
Molecular FormulaC38H45F2N7O3S
Molecular Weight717.89 g/mol
Exact Mass717.33
IUPAC Name1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine
SMILESCNC1CCN(C(C)C)CC1.CS.[H]/N=C(\C=C)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cn1
InChIInChI=1S/C28H21F2N5O3.C9H20N2.CH4S/c1-2-21(31)23-14-22-19(15-33-23)24(9-12-32-22)38-25-8-7-18(13-20(25)30)35-27(37)28(10-11-28)26(36)34-17-5-3-16(29)4-6-17;1-8(2)11-6-4-9(10-3)5-7-11;1-2/h2-9,12-15,31H,1,10-11H2,(H,34,36)(H,35,37);8-10H,4-7H2,1-3H3;2H,1H3/b31-21+;;
InChIKeyGCVQQMSNHDTMBM-ISTFXRQPSA-N
XLogP7.24
TPSA132.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.89
LogP ≤ 57.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 145189088
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
1-N'-[4-(7-bromoquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155382114
tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 90315211
1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 134375214
1-N'-[4-[7-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]methoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71135876
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 154662496
1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139323382

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine (CID 145189087) is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine is CNC1CCN(C(C)C)CC1.CS.[H]/N=C(\C=C)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cn1.
What is the InChIKey of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine?
The InChIKey is GCVQQMSNHDTMBM-ISTFXRQPSA-N. The full InChI is InChI=1S/C28H21F2N5O3.C9H20N2.CH4S/c1-2-21(31)23-14-22-19(15-33-23)24(9-12-32-22)38-25-8-7-18(13-20(25)30)35-27(37)28(10-11-28)26(36)34-17-5-3-16(29)4-6-17;1-8(2)11-6-4-9(10-3)5-7-11;1-2/h2-9,12-15,31H,1,10-11H2,(H,34,36)(H,35,37);8-10H,4-7H2,1-3H3;2H,1H3/b31-21+;;.
What are the key properties of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine?
1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine has a molecular weight of 717.89 g/mol, XLogP of 7.24, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[(7-prop-2-enimidoyl-1,6-naphthyridin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide;methanethiol;N-methyl-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 145189087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).