1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone

C27H30F2N4O2 — CID 90380585

IUPAC1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C27H30F2N4O2/c1-16-12-22(32-25(13-16)33-24-14-19(26(28)29)10-11-30-24)20-6-9-23(31-15-20)27(3,35)21-7-4-18(5-8-21)17(2)34/h6,9-15,18,21,26,35H,4-5,7-8H2,1-3H3,(H,30,32,33)
InChIKeyCPWPPMYJSVHLCU-UHFFFAOYSA-N
MW480.56 g/mol
LogP6.13
Rot. Bonds7

About 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone

1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone (PubChem CID 90380585) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone
PubChem CID90380585
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C27H30F2N4O2/c1-16-12-22(32-25(13-16)33-24-14-19(26(28)29)10-11-30-24)20-6-9-23(31-15-20)27(3,35)21-7-4-18(5-8-21)17(2)34/h6,9-15,18,21,26,35H,4-5,7-8H2,1-3H3,(H,30,32,33)
InChIKeyCPWPPMYJSVHLCU-UHFFFAOYSA-N
XLogP6.13
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone (CID 90380585) is 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone is CC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1.
What is the InChIKey of 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone?
The InChIKey is CPWPPMYJSVHLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-16-12-22(32-25(13-16)33-24-14-19(26(28)29)10-11-30-24)20-6-9-23(31-15-20)27(3,35)21-7-4-18(5-8-21)17(2)34/h6,9-15,18,21,26,35H,4-5,7-8H2,1-3H3,(H,30,32,33).
What are the key properties of 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone?
1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone has a molecular weight of 480.56 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]ethanone is sourced from PubChem (CID 90380585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).