1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane

C44H63F4N5O3 — CID 142587134

IUPAC1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane
SMILESCC/C=C\c1c(C)ncc(C(=O)OC)c1-c1cnn(C(CC)(CC)CC#N)c1.CCC(C)C(=O)c1ccnc(C(F)(F)F)c1F.CCCC(CCC)C(C)CC
InChIInChI=1S/C22H28N4O2.C11H11F4NO.C11H24/c1-6-9-10-18-16(4)24-14-19(21(27)28-5)20(18)17-13-25-26(15-17)22(7-2,8-3)11-12-23;1-3-6(2)9(17)7-4-5-16-10(8(7)12)11(13,14)15;1-5-8-11(9-6-2)10(4)7-3/h9-10,13-15H,6-8,11H2,1-5H3;4-6H,3H2,1-2H3;10-11H,5-9H2,1-4H3/b10-9-;;
InChIKeyBIJKJQJALIHQBB-XXAVUKJNSA-N
MW786.01 g/mol
LogP12.61
Rot. Bonds17

About 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane

1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane (PubChem CID 142587134) has the molecular formula C44H63F4N5O3 and a molecular weight of 786.01 g/mol. Its IUPAC name is 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane.

Molecular Properties

Compound Name1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane
PubChem CID142587134
Molecular FormulaC44H63F4N5O3
Molecular Weight786.01 g/mol
Exact Mass785.49
IUPAC Name1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane
SMILESCC/C=C\c1c(C)ncc(C(=O)OC)c1-c1cnn(C(CC)(CC)CC#N)c1.CCC(C)C(=O)c1ccnc(C(F)(F)F)c1F.CCCC(CCC)C(C)CC
InChIInChI=1S/C22H28N4O2.C11H11F4NO.C11H24/c1-6-9-10-18-16(4)24-14-19(21(27)28-5)20(18)17-13-25-26(15-17)22(7-2,8-3)11-12-23;1-3-6(2)9(17)7-4-5-16-10(8(7)12)11(13,14)15;1-5-8-11(9-6-2)10(4)7-3/h9-10,13-15H,6-8,11H2,1-5H3;4-6H,3H2,1-2H3;10-11H,5-9H2,1-4H3/b10-9-;;
InChIKeyBIJKJQJALIHQBB-XXAVUKJNSA-N
XLogP12.61
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.01
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane?
The IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane (CID 142587134) is 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane.
What is the SMILES notation for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane?
The canonical SMILES for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane is CC/C=C\c1c(C)ncc(C(=O)OC)c1-c1cnn(C(CC)(CC)CC#N)c1.CCC(C)C(=O)c1ccnc(C(F)(F)F)c1F.CCCC(CCC)C(C)CC.
What is the InChIKey of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane?
The InChIKey is BIJKJQJALIHQBB-XXAVUKJNSA-N. The full InChI is InChI=1S/C22H28N4O2.C11H11F4NO.C11H24/c1-6-9-10-18-16(4)24-14-19(21(27)28-5)20(18)17-13-25-26(15-17)22(7-2,8-3)11-12-23;1-3-6(2)9(17)7-4-5-16-10(8(7)12)11(13,14)15;1-5-8-11(9-6-2)10(4)7-3/h9-10,13-15H,6-8,11H2,1-5H3;4-6H,3H2,1-2H3;10-11H,5-9H2,1-4H3/b10-9-;;.
What are the key properties of 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane?
1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane has a molecular weight of 786.01 g/mol, XLogP of 12.61, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane is sourced from PubChem (CID 142587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).