4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen

C59H75F2N9O4 — CID 176983919

IUPAC4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen
SMILES[H]/N=C(/C1=C(NC2CCC(C3CCC4(CC3)CN(c3ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(OC)c6)C5(C)C)cc3)C4)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.[H][H]
InChIInChI=1S/C59H73F2N9O4.H2/c1-36(71)68-26-22-49(48(33-68)53(63)70-25-8-9-40-27-46(42-31-64-67(6)32-42)47(52(60)61)29-50(40)70)65-43-15-10-37(11-16-43)38-20-23-59(24-21-38)34-69(35-59)44-17-12-39(13-18-44)54(72)66-55-57(2,3)56(58(55,4)5)74-45-19-14-41(30-62)51(28-45)73-7;/h12-14,17-19,27-29,31-32,37-38,43,52,55-56,63,65H,8-11,15-16,20-26,33-35H2,1-7H3,(H,66,72);1H/b63-53-;
InChIKeyDFDCJBYJOPPJKN-FLXYEXPKSA-N
MW1012.30 g/mol
LogP10.84
Rot. Bonds12

About 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen

4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen (PubChem CID 176983919) has the molecular formula C59H75F2N9O4 and a molecular weight of 1012.30 g/mol. Its IUPAC name is 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen
PubChem CID176983919
Molecular FormulaC59H75F2N9O4
Molecular Weight1012.30 g/mol
Exact Mass1011.59
IUPAC Name4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen
SMILES[H]/N=C(/C1=C(NC2CCC(C3CCC4(CC3)CN(c3ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(OC)c6)C5(C)C)cc3)C4)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.[H][H]
InChIInChI=1S/C59H73F2N9O4.H2/c1-36(71)68-26-22-49(48(33-68)53(63)70-25-8-9-40-27-46(42-31-64-67(6)32-42)47(52(60)61)29-50(40)70)65-43-15-10-37(11-16-43)38-20-23-59(24-21-38)34-69(35-59)44-17-12-39(13-18-44)54(72)66-55-57(2,3)56(58(55,4)5)74-45-19-14-41(30-62)51(28-45)73-7;/h12-14,17-19,27-29,31-32,37-38,43,52,55-56,63,65H,8-11,15-16,20-26,33-35H2,1-7H3,(H,66,72);1H/b63-53-;
InChIKeyDFDCJBYJOPPJKN-FLXYEXPKSA-N
XLogP10.84
TPSA151.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.30
LogP ≤ 510.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen with MolForge

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Related Compounds

4-[9-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176982894
4-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidine-1-carbonyl]piperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176982398
4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-ethynyl-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176984100
4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 177123382
4-[7-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1,3-thiazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 177123205
4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 177123340
1-[5-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398486
2-[9-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyrimidine-5-carboxamide
CID 177123080
4-[4-[[4-[5-acetyl-3-[6-cyano-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 176983659
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176984078
1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176985369
1-[5-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091155

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen?
The IUPAC name of 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen (CID 176983919) is 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen.
What is the SMILES notation for 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen?
The canonical SMILES for 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen is [H]/N=C(/C1=C(NC2CCC(C3CCC4(CC3)CN(c3ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(OC)c6)C5(C)C)cc3)C4)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.[H][H].
What is the InChIKey of 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen?
The InChIKey is DFDCJBYJOPPJKN-FLXYEXPKSA-N. The full InChI is InChI=1S/C59H73F2N9O4.H2/c1-36(71)68-26-22-49(48(33-68)53(63)70-25-8-9-40-27-46(42-31-64-67(6)32-42)47(52(60)61)29-50(40)70)65-43-15-10-37(11-16-43)38-20-23-59(24-21-38)34-69(35-59)44-17-12-39(13-18-44)54(72)66-55-57(2,3)56(58(55,4)5)74-45-19-14-41(30-62)51(28-45)73-7;/h12-14,17-19,27-29,31-32,37-38,43,52,55-56,63,65H,8-11,15-16,20-26,33-35H2,1-7H3,(H,66,72);1H/b63-53-;.
What are the key properties of 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen?
4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen has a molecular weight of 1012.30 g/mol, XLogP of 10.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]cyclohexyl]-2-azaspiro[3.5]nonan-2-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide;molecular hydrogen is sourced from PubChem (CID 176983919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).