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

C29H39F2N9O — CID 145091286

IUPAC4-[[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
SMILES[H]/N=C(\C1=C(NC2CCN(CC#N)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
InChIInChI=1S/C29H39F2N9O/c1-34-29(41)39-12-7-25(36-21-5-10-38(11-6-21)13-8-32)24(18-39)28(33)40-9-3-4-19-14-22(20-16-35-37(2)17-20)23(27(30)31)15-26(19)40/h14-16,20-21,27,33,36H,3-7,9-13,17-18H2,1-2H3,(H,34,41)/b33-28+
InChIKeyMMQQPYALQPDGGE-PJJLUWSFSA-N
MW567.69 g/mol
LogP3.25
Rot. Bonds6

About 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

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 (PubChem CID 145091286) has the molecular formula C29H39F2N9O and a molecular weight of 567.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID145091286
Molecular FormulaC29H39F2N9O
Molecular Weight567.69 g/mol
Exact Mass567.32
IUPAC Name4-[[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
SMILES[H]/N=C(\C1=C(NC2CCN(CC#N)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
InChIInChI=1S/C29H39F2N9O/c1-34-29(41)39-12-7-25(36-21-5-10-38(11-6-21)13-8-32)24(18-39)28(33)40-9-3-4-19-14-22(20-16-35-37(2)17-20)23(27(30)31)15-26(19)40/h14-16,20-21,27,33,36H,3-7,9-13,17-18H2,1-2H3,(H,34,41)/b33-28+
InChIKeyMMQQPYALQPDGGE-PJJLUWSFSA-N
XLogP3.25
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091175
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
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)-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
1-[3-[6-[(Z)-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 154690094
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C1=C(NC2CCN(CC#N)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is MMQQPYALQPDGGE-PJJLUWSFSA-N. The full InChI is InChI=1S/C29H39F2N9O/c1-34-29(41)39-12-7-25(36-21-5-10-38(11-6-21)13-8-32)24(18-39)28(33)40-9-3-4-19-14-22(20-16-35-37(2)17-20)23(27(30)31)15-26(19)40/h14-16,20-21,27,33,36H,3-7,9-13,17-18H2,1-2H3,(H,34,41)/b33-28+.
What are the key properties of 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?
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 has a molecular weight of 567.69 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145091286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).