(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine

C21H26F2N6 — CID 177190847

IUPAC(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1n[nH]c3c1CN(C)CC3)CCC2
InChIInChI=1S/C21H26F2N6/c1-25-11-14(10-24)15-8-13-4-3-6-29(19(13)9-16(15)20(22)23)21-17-12-28(2)7-5-18(17)26-27-21/h8-11,20H,3-7,12,24H2,1-2H3,(H,26,27)/b14-10+,25-11+
InChIKeyNZRYXCAEVKBIQX-USCHKXCLSA-N
MW400.48 g/mol
LogP3.42
Rot. Bonds4

About (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine

(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine (PubChem CID 177190847) has the molecular formula C21H26F2N6 and a molecular weight of 400.48 g/mol. Its IUPAC name is (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
PubChem CID177190847
Molecular FormulaC21H26F2N6
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1n[nH]c3c1CN(C)CC3)CCC2
InChIInChI=1S/C21H26F2N6/c1-25-11-14(10-24)15-8-13-4-3-6-29(19(13)9-16(15)20(22)23)21-17-12-28(2)7-5-18(17)26-27-21/h8-11,20H,3-7,12,24H2,1-2H3,(H,26,27)/b14-10+,25-11+
InChIKeyNZRYXCAEVKBIQX-USCHKXCLSA-N
XLogP3.42
TPSA73.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine with MolForge

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Related Compounds

7-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 162606770
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dimethyl-1,7-naphthyridin-2-one
CID 162753638
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176985235
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-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 162618080
1-[3-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-piperidin-4-yl-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 162618020
1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176983169
2-[4-[[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]-propan-2-ylamino]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 176983031
[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium
CID 154690319
6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 157198848
(4R)-6-[(4S)-6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 152850842
3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde
CID 139398865

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine (CID 177190847) is (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1n[nH]c3c1CN(C)CC3)CCC2.
What is the InChIKey of (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is NZRYXCAEVKBIQX-USCHKXCLSA-N. The full InChI is InChI=1S/C21H26F2N6/c1-25-11-14(10-24)15-8-13-4-3-6-29(19(13)9-16(15)20(22)23)21-17-12-28(2)7-5-18(17)26-27-21/h8-11,20H,3-7,12,24H2,1-2H3,(H,26,27)/b14-10+,25-11+.
What are the key properties of (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine?
(Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 400.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[7-(difluoromethyl)-1-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 177190847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).