5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C28H40F2N8O — CID 162617962

IUPAC5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCNCC2)CCN(C(=O)NC)C1)N1CCCC2=C1C(C)C(C(F)F)C(c1cnn(C)c1)=C2
InChIInChI=1S/C28H40F2N8O/c1-17-24(26(29)30)21(19-14-34-36(3)15-19)13-18-5-4-11-38(25(17)18)27(31)22-16-37(28(39)32-2)12-8-23(22)35-20-6-9-33-10-7-20/h13-15,17,20,24,26,31,33,35H,4-12,16H2,1-3H3,(H,32,39)/b31-27+
InChIKeyODNAVLNWSUBOTA-TVKQRKNISA-N
MW542.68 g/mol
LogP3.30
Rot. Bonds5

About 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162617962) has the molecular formula C28H40F2N8O and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162617962
Molecular FormulaC28H40F2N8O
Molecular Weight542.68 g/mol
Exact Mass542.33
IUPAC Name5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCNCC2)CCN(C(=O)NC)C1)N1CCCC2=C1C(C)C(C(F)F)C(c1cnn(C)c1)=C2
InChIInChI=1S/C28H40F2N8O/c1-17-24(26(29)30)21(19-14-34-36(3)15-19)13-18-5-4-11-38(25(17)18)27(31)22-16-37(28(39)32-2)12-8-23(22)35-20-6-9-33-10-7-20/h13-15,17,20,24,26,31,33,35H,4-12,16H2,1-3H3,(H,32,39)/b31-27+
InChIKeyODNAVLNWSUBOTA-TVKQRKNISA-N
XLogP3.30
TPSA101.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162617962) is 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCNCC2)CCN(C(=O)NC)C1)N1CCCC2=C1C(C)C(C(F)F)C(c1cnn(C)c1)=C2.
What is the InChIKey of 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is ODNAVLNWSUBOTA-TVKQRKNISA-N. The full InChI is InChI=1S/C28H40F2N8O/c1-17-24(26(29)30)21(19-14-34-36(3)15-19)13-18-5-4-11-38(25(17)18)27(31)22-16-37(28(39)32-2)12-8-23(22)35-20-6-9-33-10-7-20/h13-15,17,20,24,26,31,33,35H,4-12,16H2,1-3H3,(H,32,39)/b31-27+.
What are the key properties of 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-8-methyl-6-(1-methylpyrazol-4-yl)-3,4,7,8-tetrahydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162617962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).