6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide

C31H37FN6O2 — CID 90953996

IUPAC6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide
SMILESCCC1CCN=C(CCCc2cc(-c3ccc(F)c(NC(=O)c4ccc(N(C)CC)nc4)c3)n[nH]c2=O)C=C1C
InChIInChI=1S/C31H37FN6O2/c1-5-21-14-15-33-25(16-20(21)3)9-7-8-23-18-27(36-37-31(23)40)22-10-12-26(32)28(17-22)35-30(39)24-11-13-29(34-19-24)38(4)6-2/h10-13,16-19,21H,5-9,14-15H2,1-4H3,(H,35,39)(H,37,40)
InChIKeyQMTCBCVVBTXAPE-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.82
Rot. Bonds10

About 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide

6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide (PubChem CID 90953996) has the molecular formula C31H37FN6O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide
PubChem CID90953996
Molecular FormulaC31H37FN6O2
Molecular Weight544.68 g/mol
Exact Mass544.30
IUPAC Name6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide
SMILESCCC1CCN=C(CCCc2cc(-c3ccc(F)c(NC(=O)c4ccc(N(C)CC)nc4)c3)n[nH]c2=O)C=C1C
InChIInChI=1S/C31H37FN6O2/c1-5-21-14-15-33-25(16-20(21)3)9-7-8-23-18-27(36-37-31(23)40)22-10-12-26(32)28(17-22)35-30(39)24-11-13-29(34-19-24)38(4)6-2/h10-13,16-19,21H,5-9,14-15H2,1-4H3,(H,35,39)(H,37,40)
InChIKeyQMTCBCVVBTXAPE-UHFFFAOYSA-N
XLogP5.82
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide?
The IUPAC name of 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide (CID 90953996) is 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide is CCC1CCN=C(CCCc2cc(-c3ccc(F)c(NC(=O)c4ccc(N(C)CC)nc4)c3)n[nH]c2=O)C=C1C.
What is the InChIKey of 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide?
The InChIKey is QMTCBCVVBTXAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2/c1-5-21-14-15-33-25(16-20(21)3)9-7-8-23-18-27(36-37-31(23)40)22-10-12-26(32)28(17-22)35-30(39)24-11-13-29(34-19-24)38(4)6-2/h10-13,16-19,21H,5-9,14-15H2,1-4H3,(H,35,39)(H,37,40).
What are the key properties of 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide?
6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl(methyl)amino]-N-[5-[5-[3-(4-ethyl-5-methyl-3,4-dihydro-2H-azepin-7-yl)propyl]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 90953996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).