9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

C62H84F2N8O6S — CID 177223811

IUPAC9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
SMILESCC(C)C.CN1CCCc2cc(-c3cnn(CCCCCCCCC(=O)NCC(=O)N4CCC(O)C4)c3)c(C(F)F)cc21.Cc1cc2ccc(C3CCOCC3)cc2n(C)c1=O.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1
InChIInChI=1S/C29H41F2N5O3.C16H19NO2.C13H14N2OS.C4H10/c1-34-12-8-9-21-15-24(25(29(30)31)16-26(21)34)22-17-33-36(19-22)13-7-5-3-2-4-6-10-27(38)32-18-28(39)35-14-11-23(37)20-35;1-11-9-14-4-3-13(12-5-7-19-8-6-12)10-15(14)17(2)16(11)18;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-4(2)3/h15-17,19,23,29,37H,2-14,18,20H2,1H3,(H,32,38);3-4,9-10,12H,5-8H2,1-2H3;3-9H,1-2H3,(H,14,16);4H,1-3H3/t;;9-;/m..0./s1
InChIKeyQKPCPWCPOOGFEP-LIACVZKPSA-N
MW1107.47 g/mol
LogP11.64
Rot. Bonds18

About 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 177223811) has the molecular formula C62H84F2N8O6S and a molecular weight of 1107.47 g/mol. Its IUPAC name is 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

Compound Name9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
PubChem CID177223811
Molecular FormulaC62H84F2N8O6S
Molecular Weight1107.47 g/mol
Exact Mass1106.62
IUPAC Name9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
SMILESCC(C)C.CN1CCCc2cc(-c3cnn(CCCCCCCCC(=O)NCC(=O)N4CCC(O)C4)c3)c(C(F)F)cc21.Cc1cc2ccc(C3CCOCC3)cc2n(C)c1=O.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1
InChIInChI=1S/C29H41F2N5O3.C16H19NO2.C13H14N2OS.C4H10/c1-34-12-8-9-21-15-24(25(29(30)31)16-26(21)34)22-17-33-36(19-22)13-7-5-3-2-4-6-10-27(38)32-18-28(39)35-14-11-23(37)20-35;1-11-9-14-4-3-13(12-5-7-19-8-6-12)10-15(14)17(2)16(11)18;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-4(2)3/h15-17,19,23,29,37H,2-14,18,20H2,1H3,(H,32,38);3-4,9-10,12H,5-8H2,1-2H3;3-9H,1-2H3,(H,14,16);4H,1-3H3/t;;9-;/m..0./s1
InChIKeyQKPCPWCPOOGFEP-LIACVZKPSA-N
XLogP11.64
TPSA163.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.47
LogP ≤ 511.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The IUPAC name of 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 177223811) is 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.
What is the SMILES notation for 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The canonical SMILES for 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is CC(C)C.CN1CCCc2cc(-c3cnn(CCCCCCCCC(=O)NCC(=O)N4CCC(O)C4)c3)c(C(F)F)cc21.Cc1cc2ccc(C3CCOCC3)cc2n(C)c1=O.Cc1ncsc1-c1ccc([C@H](C)NC=O)cc1.
What is the InChIKey of 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
The InChIKey is QKPCPWCPOOGFEP-LIACVZKPSA-N. The full InChI is InChI=1S/C29H41F2N5O3.C16H19NO2.C13H14N2OS.C4H10/c1-34-12-8-9-21-15-24(25(29(30)31)16-26(21)34)22-17-33-36(19-22)13-7-5-3-2-4-6-10-27(38)32-18-28(39)35-14-11-23(37)20-35;1-11-9-14-4-3-13(12-5-7-19-8-6-12)10-15(14)17(2)16(11)18;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;1-4(2)3/h15-17,19,23,29,37H,2-14,18,20H2,1H3,(H,32,38);3-4,9-10,12H,5-8H2,1-2H3;3-9H,1-2H3,(H,14,16);4H,1-3H3/t;;9-;/m..0./s1.
What are the key properties of 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?
9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 1107.47 g/mol, XLogP of 11.64, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[7-(difluoromethyl)-1-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]nonanamide;1,3-dimethyl-7-(oxan-4-yl)quinolin-2-one;2-methylpropane;N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 177223811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).