5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

C30H37F2N7O3 — CID 139398904

IUPAC5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(C(=O)NC)nc3)c(C(F)F)cc21
InChIInChI=1S/C30H37F2N7O3/c1-34-29(40)25-6-5-19(16-36-25)21-14-18-4-3-10-39(26(18)15-22(21)27(31)32)28(33)23-17-38(30(41)35-2)11-7-24(23)37-20-8-12-42-13-9-20/h5-6,14-16,20,27,33,37H,3-4,7-13,17H2,1-2H3,(H,34,40)(H,35,41)/b33-28+
InChIKeyPUEADDBPCLJMRM-PJJLUWSFSA-N
MW581.67 g/mol
LogP3.84
Rot. Bonds6

About 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 139398904) has the molecular formula C30H37F2N7O3 and a molecular weight of 581.67 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
PubChem CID139398904
Molecular FormulaC30H37F2N7O3
Molecular Weight581.67 g/mol
Exact Mass581.29
IUPAC Name5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(C(=O)NC)nc3)c(C(F)F)cc21
InChIInChI=1S/C30H37F2N7O3/c1-34-29(40)25-6-5-19(16-36-25)21-14-18-4-3-10-39(26(18)15-22(21)27(31)32)28(33)23-17-38(30(41)35-2)11-7-24(23)37-20-8-12-42-13-9-20/h5-6,14-16,20,27,33,37H,3-4,7-13,17H2,1-2H3,(H,34,40)(H,35,41)/b33-28+
InChIKeyPUEADDBPCLJMRM-PJJLUWSFSA-N
XLogP3.84
TPSA122.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.84
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'}

Analyze 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086114
N-methyl-7-(2-(3-(4-methyl-3-(trifluoromethyl)phenyl)ureido)ethyl)isoquinoline-3-carboxamide
CID 11224163
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)benzamide
CID 16086115
3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
CID 132517142
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[6-[4-[9-(hydroxyamino)-9-oxononyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 168291801
US10377770, Example 92
CID 129271590
US10377770, Example 95
CID 129271993
US10377770, Example 243
CID 137361833
US10377770, Example 242
CID 137361848
US10377770, Example 413
CID 139393849
US10377770, Example 411
CID 139393937
US10377770, Example 93
CID 146676256

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (CID 139398904) is 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccc(C(=O)NC)nc3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is PUEADDBPCLJMRM-PJJLUWSFSA-N. The full InChI is InChI=1S/C30H37F2N7O3/c1-34-29(40)25-6-5-19(16-36-25)21-14-18-4-3-10-39(26(18)15-22(21)27(31)32)28(33)23-17-38(30(41)35-2)11-7-24(23)37-20-8-12-42-13-9-20/h5-6,14-16,20,27,33,37H,3-4,7-13,17H2,1-2H3,(H,34,40)(H,35,41)/b33-28+.
What are the key properties of 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?
5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 139398904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).