4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide

C29H35F2N7O — CID 145105797

IUPAC4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide
SMILES[H]/N=C(/N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21)C1(C)CN(C(=O)NC)CCC1Nc1ccccc1
InChIInChI=1S/C29H35F2N7O/c1-29(18-37(28(39)33-2)13-11-25(29)35-21-9-5-4-6-10-21)27(32)38-12-7-8-19-14-22(20-16-34-36(3)17-20)23(26(30)31)15-24(19)38/h4-6,9-10,14-17,25-26,32,35H,7-8,11-13,18H2,1-3H3,(H,33,39)/b32-27+
InChIKeyNCTDYJFTIXNKSZ-QVAGMWBUSA-N
MW535.64 g/mol
LogP5.29
Rot. Bonds5

About 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide

4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide (PubChem CID 145105797) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide
PubChem CID145105797
Molecular FormulaC29H35F2N7O
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC Name4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide
SMILES[H]/N=C(/N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21)C1(C)CN(C(=O)NC)CCC1Nc1ccccc1
InChIInChI=1S/C29H35F2N7O/c1-29(18-37(28(39)33-2)13-11-25(29)35-21-9-5-4-6-10-21)27(32)38-12-7-8-19-14-22(20-16-34-36(3)17-20)23(26(30)31)15-24(19)38/h4-6,9-10,14-17,25-26,32,35H,7-8,11-13,18H2,1-3H3,(H,33,39)/b32-27+
InChIKeyNCTDYJFTIXNKSZ-QVAGMWBUSA-N
XLogP5.29
TPSA89.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 121365519
CID 121365519
1-[1-cyclohexyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373769
CID 132169928
CID 132169928
CID 137635790
CID 137635790
1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 142751213
US11702418, Example 1-34
CID 156495795
7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxamide
CID 132168940
US10696655, Example 122
CID 132169557
US10696655, Example 116
CID 132169780
US10696655, Example 80
CID 132169883
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3,4-dihydroquinazolin-2-one
CID 71540492
US10172843, Example 52
CID 121379970

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide (CID 145105797) is 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide is [H]/N=C(/N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21)C1(C)CN(C(=O)NC)CCC1Nc1ccccc1.
What is the InChIKey of 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide?
The InChIKey is NCTDYJFTIXNKSZ-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H35F2N7O/c1-29(18-37(28(39)33-2)13-11-25(29)35-21-9-5-4-6-10-21)27(32)38-12-7-8-19-14-22(20-16-34-36(3)17-20)23(26(30)31)15-24(19)38/h4-6,9-10,14-17,25-26,32,35H,7-8,11-13,18H2,1-3H3,(H,33,39)/b32-27+.
What are the key properties of 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide?
4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N,3-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 145105797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).