4-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

C22H29F2N7O — CID 145090765

IUPAC4-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
SMILES[H]/N=C(\C1=C(N)CCN(C(=O)NC)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
InChIInChI=1S/C22H29F2N7O/c1-27-22(32)30-7-5-18(25)17(12-30)21(26)31-6-3-4-13-8-15(14-10-28-29(2)11-14)16(20(23)24)9-19(13)31/h8-10,14,20,26H,3-7,11-12,25H2,1-2H3,(H,27,32)/b26-21+
InChIKeyWUWHKFLQRLJJPO-YYADALCUSA-N
MW445.52 g/mol
LogP2.63
Rot. Bonds3

About 4-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

4-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 (PubChem CID 145090765) has the molecular formula C22H29F2N7O and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-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.

Molecular Properties

Compound Name4-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
PubChem CID145090765
Molecular FormulaC22H29F2N7O
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name4-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
SMILES[H]/N=C(\C1=C(N)CCN(C(=O)NC)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
InChIInChI=1S/C22H29F2N7O/c1-27-22(32)30-7-5-18(25)17(12-30)21(26)31-6-3-4-13-8-15(14-10-28-29(2)11-14)16(20(23)24)9-19(13)31/h8-10,14,20,26H,3-7,11-12,25H2,1-2H3,(H,27,32)/b26-21+
InChIKeyWUWHKFLQRLJJPO-YYADALCUSA-N
XLogP2.63
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(Cyclohexylamino)methyl]-2,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 46954769
2,6,8-Trimethyl-4-[(propan-2-ylamino)methyl]-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 46965231
2,6,8-Trimethyl-4-(propylaminomethyl)-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 46965232
5-[7-(difluoromethyl)-6-[2-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1,1-dioxothian-4-yl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398410
1-[5-[6-[2-(difluoromethyl)-3,4-dihydropyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398676
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
5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
CID 139398974
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
4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091462
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
1-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanamine
CID 145105781

Frequently Asked Questions

What is the IUPAC name of 4-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?
The IUPAC name of 4-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 145090765) is 4-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.
What is the SMILES notation for 4-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?
The canonical SMILES for 4-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 is [H]/N=C(\C1=C(N)CCN(C(=O)NC)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21.
What is the InChIKey of 4-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?
The InChIKey is WUWHKFLQRLJJPO-YYADALCUSA-N. The full InChI is InChI=1S/C22H29F2N7O/c1-27-22(32)30-7-5-18(25)17(12-30)21(26)31-6-3-4-13-8-15(14-10-28-29(2)11-14)16(20(23)24)9-19(13)31/h8-10,14,20,26H,3-7,11-12,25H2,1-2H3,(H,27,32)/b26-21+.
What are the key properties of 4-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?
4-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 has a molecular weight of 445.52 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-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 is sourced from PubChem (CID 145090765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).