5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C28H41F2N8O+ — CID 154690530

IUPAC5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C28H40F2N8O/c1-32-28(39)37-12-8-24(34-20-6-9-33-10-7-20)23(17-37)27(31)38-11-4-5-18-13-21(19-15-35(2)36(3)16-19)22(26(29)30)14-25(18)38/h13-15,20,26,33H,4-12,16-17H2,1-3H3,(H3,31,32,34,39)/p+1
InChIKeyAJGLPPYPNCKOSV-UHFFFAOYSA-O
MW543.69 g/mol
LogP2.35
Rot. Bonds5

About 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 154690530) has the molecular formula C28H41F2N8O+ and a molecular weight of 543.69 g/mol. Its IUPAC name is 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID154690530
Molecular FormulaC28H41F2N8O+
Molecular Weight543.69 g/mol
Exact Mass543.34
IUPAC Name5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C28H40F2N8O/c1-32-28(39)37-12-8-24(34-20-6-9-33-10-7-20)23(17-37)27(31)38-11-4-5-18-13-21(19-15-35(2)36(3)16-19)22(26(29)30)14-25(18)38/h13-15,20,26,33H,4-12,16-17H2,1-3H3,(H3,31,32,34,39)/p+1
InChIKeyAJGLPPYPNCKOSV-UHFFFAOYSA-O
XLogP2.35
TPSA91.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-4-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide
CID 132107570
2-amino-N'-[2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-4-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide
CID 132111640
N-methyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398799
N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine
CID 139398980
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-[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
[(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
[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
CID 154690092

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 154690530) is 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is CNC(=O)N1CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1.
What is the InChIKey of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is AJGLPPYPNCKOSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H40F2N8O/c1-32-28(39)37-12-8-24(34-20-6-9-33-10-7-20)23(17-37)27(31)38-11-4-5-18-13-21(19-15-35(2)36(3)16-19)22(26(29)30)14-25(18)38/h13-15,20,26,33H,4-12,16-17H2,1-3H3,(H3,31,32,34,39)/p+1.
What are the key properties of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 154690530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).