2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile

C31H35FN6 — CID 177353657

IUPAC2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCNc1ccc(-c2ccnc(C)c2/C=C(\C)CN2CC=C(c3c(C)cc(C(C)(C)C#N)cc3F)CC2)nn1
InChIInChI=1S/C31H35FN6/c1-20(15-26-22(3)35-12-9-25(26)28-7-8-29(34-6)37-36-28)18-38-13-10-23(11-14-38)30-21(2)16-24(17-27(30)32)31(4,5)19-33/h7-10,12,15-17H,11,13-14,18H2,1-6H3,(H,34,37)/b20-15+
InChIKeyVQVWJTRKAOWURN-HMMYKYKNSA-N
MW510.66 g/mol
LogP6.33
Rot. Bonds7

About 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile

2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile (PubChem CID 177353657) has the molecular formula C31H35FN6 and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile
PubChem CID177353657
Molecular FormulaC31H35FN6
Molecular Weight510.66 g/mol
Exact Mass510.29
IUPAC Name2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCNc1ccc(-c2ccnc(C)c2/C=C(\C)CN2CC=C(c3c(C)cc(C(C)(C)C#N)cc3F)CC2)nn1
InChIInChI=1S/C31H35FN6/c1-20(15-26-22(3)35-12-9-25(26)28-7-8-29(34-6)37-36-28)18-38-13-10-23(11-14-38)30-21(2)16-24(17-27(30)32)31(4,5)19-33/h7-10,12,15-17H,11,13-14,18H2,1-6H3,(H,34,37)/b20-15+
InChIKeyVQVWJTRKAOWURN-HMMYKYKNSA-N
XLogP6.33
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile (CID 177353657) is 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile is CNc1ccc(-c2ccnc(C)c2/C=C(\C)CN2CC=C(c3c(C)cc(C(C)(C)C#N)cc3F)CC2)nn1.
What is the InChIKey of 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is VQVWJTRKAOWURN-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H35FN6/c1-20(15-26-22(3)35-12-9-25(26)28-7-8-29(34-6)37-36-28)18-38-13-10-23(11-14-38)30-21(2)16-24(17-27(30)32)31(4,5)19-33/h7-10,12,15-17H,11,13-14,18H2,1-6H3,(H,34,37)/b20-15+.
What are the key properties of 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile?
2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 510.66 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-methyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[6-(methylamino)pyridazin-3-yl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 177353657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).