1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H35F2N7O — CID 162618030

IUPAC1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCNC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C26H35F2N7O/c1-16(36)34-9-6-23(33-19-5-7-32-14-19)22(15-34)26(30)35-8-3-4-17-10-20(18(12-29)13-31-2)21(25(27)28)11-24(17)35/h10-13,19,25,30,32-33H,3-9,14-15,29H2,1-2H3/b18-12?,30-26+,31-13+
InChIKeyODINEIFKJNELJN-IQRTUXOASA-N
MW499.61 g/mol
LogP2.81
Rot. Bonds6

About 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 162618030) has the molecular formula C26H35F2N7O and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID162618030
Molecular FormulaC26H35F2N7O
Molecular Weight499.61 g/mol
Exact Mass499.29
IUPAC Name1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCNC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C26H35F2N7O/c1-16(36)34-9-6-23(33-19-5-7-32-14-19)22(15-34)26(30)35-8-3-4-17-10-20(18(12-29)13-31-2)21(25(27)28)11-24(17)35/h10-13,19,25,30,32-33H,3-9,14-15,29H2,1-2H3/b18-12?,30-26+,31-13+
InChIKeyODINEIFKJNELJN-IQRTUXOASA-N
XLogP2.81
TPSA109.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398563
1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398602
N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide
CID 142887247
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091286
1-[5-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091849
1-[4-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091949
5-[7-(difluoromethyl)-6-[(Z)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145092099
1-[5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690018
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
CID 154690036
5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690075
[2-[1-(5-acetyl-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrrolo[3,2-c]pyridin-3-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-3-(methylamino)propylidene]azanium
CID 154690085
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690090

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 162618030) is 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCNC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=CN)/C=N/C)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is ODINEIFKJNELJN-IQRTUXOASA-N. The full InChI is InChI=1S/C26H35F2N7O/c1-16(36)34-9-6-23(33-19-5-7-32-14-19)22(15-34)26(30)35-8-3-4-17-10-20(18(12-29)13-31-2)21(25(27)28)11-24(17)35/h10-13,19,25,30,32-33H,3-9,14-15,29H2,1-2H3/b18-12?,30-26+,31-13+.
What are the key properties of 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 499.61 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(pyrrolidin-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 162618030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).