2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide

C48H60F2N10O6 — CID 164919480

IUPAC2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCN(C(=O)CCCN3Cc4cc(C=O)c(C(=O)N(C)C(CCC=O)C(=O)NC)cc4C3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C48H60F2N10O6/c1-30(63)59-18-13-41(40(28-59)46(51)60-15-5-8-31-21-37(35-24-53-55(3)25-35)39(45(49)50)23-43(31)60)54-36-11-16-58(17-12-36)44(64)10-6-14-57-26-32-20-34(29-62)38(22-33(32)27-57)48(66)56(4)42(9-7-19-61)47(65)52-2/h19-25,29,36,42,45,51,54H,5-18,26-28H2,1-4H3,(H,52,65)/b51-46+
InChIKeyMRXHGBZGAQQJJL-LQDSNLEASA-N
MW911.07 g/mol
LogP4.62
Rot. Bonds16

About 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide

2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 164919480) has the molecular formula C48H60F2N10O6 and a molecular weight of 911.07 g/mol. Its IUPAC name is 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID164919480
Molecular FormulaC48H60F2N10O6
Molecular Weight911.07 g/mol
Exact Mass910.47
IUPAC Name2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCN(C(=O)CCCN3Cc4cc(C=O)c(C(=O)N(C)C(CCC=O)C(=O)NC)cc4C3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C48H60F2N10O6/c1-30(63)59-18-13-41(40(28-59)46(51)60-15-5-8-31-21-37(35-24-53-55(3)25-35)39(45(49)50)23-43(31)60)54-36-11-16-58(17-12-36)44(64)10-6-14-57-26-32-20-34(29-62)38(22-33(32)27-57)48(66)56(4)42(9-7-19-61)47(65)52-2/h19-25,29,36,42,45,51,54H,5-18,26-28H2,1-4H3,(H,52,65)/b51-46+
InChIKeyMRXHGBZGAQQJJL-LQDSNLEASA-N
XLogP4.62
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.07
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide with MolForge

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Related Compounds

2-[4-[2-[4-[[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 176983379
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
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
5-[[2-[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]piperidin-1-yl]-2-oxoethyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide
CID 163432501
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-[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
[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281
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
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
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
CID 176664583
1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091870
2-[2-[4-[4-[7-(difluoromethyl)-1-[5-formyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-N-(1,5-dioxopentan-2-yl)-6-formyl-N-methyl-1,3-dihydroisoindole-5-carboxamide
CID 164919439

Frequently Asked Questions

What is the IUPAC name of 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide (CID 164919480) is 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide is [H]/N=C(\C1=C(NC2CCN(C(=O)CCCN3Cc4cc(C=O)c(C(=O)N(C)C(CCC=O)C(=O)NC)cc4C3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is MRXHGBZGAQQJJL-LQDSNLEASA-N. The full InChI is InChI=1S/C48H60F2N10O6/c1-30(63)59-18-13-41(40(28-59)46(51)60-15-5-8-31-21-37(35-24-53-55(3)25-35)39(45(49)50)23-43(31)60)54-36-11-16-58(17-12-36)44(64)10-6-14-57-26-32-20-34(29-62)38(22-33(32)27-57)48(66)56(4)42(9-7-19-61)47(65)52-2/h19-25,29,36,42,45,51,54H,5-18,26-28H2,1-4H3,(H,52,65)/b51-46+.
What are the key properties of 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide?
2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 911.07 g/mol, XLogP of 4.62, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]piperidin-1-yl]-4-oxobutyl]-6-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 164919480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).