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

C27H38F2N8O — CID 162617959

IUPAC5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CCC(NC2CCNCC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C27H38F2N8O/c1-31-27(38)36-11-7-23(34-19-5-8-32-9-6-19)22(16-36)26(30)37-10-3-4-17-12-20(18-14-33-35(2)15-18)21(25(28)29)13-24(17)37/h12-15,19,25-26,32,34H,3-11,16,30H2,1-2H3,(H,31,38)
InChIKeyVRCLJGZBLQHLPW-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.70
Rot. Bonds6

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

5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162617959) has the molecular formula C27H38F2N8O and a molecular weight of 528.65 g/mol. Its IUPAC name is 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162617959
Molecular FormulaC27H38F2N8O
Molecular Weight528.65 g/mol
Exact Mass528.31
IUPAC Name5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCNC(=O)N1CCC(NC2CCNCC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C27H38F2N8O/c1-31-27(38)36-11-7-23(34-19-5-8-32-9-6-19)22(16-36)26(30)37-10-3-4-17-12-20(18-14-33-35(2)15-18)21(25(28)29)13-24(17)37/h12-15,19,25-26,32,34H,3-11,16,30H2,1-2H3,(H,31,38)
InChIKeyVRCLJGZBLQHLPW-UHFFFAOYSA-N
XLogP2.70
TPSA103.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162617959) is 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is CNC(=O)N1CCC(NC2CCNCC2)=C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.
What is the InChIKey of 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is VRCLJGZBLQHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N8O/c1-31-27(38)36-11-7-23(34-19-5-8-32-9-6-19)22(16-36)26(30)37-10-3-4-17-12-20(18-14-33-35(2)15-18)21(25(28)29)13-24(17)37/h12-15,19,25-26,32,34H,3-11,16,30H2,1-2H3,(H,31,38).
What are the key properties of 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162617959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).