2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone

C27H30F4N4O — CID 146729022

IUPAC2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c2C)cnc1N1CCC(C(C)(C)F)CC1
InChIInChI=1S/C27H30F4N4O/c1-17-13-19(15-32-25(17)34-11-9-20(10-12-34)26(3,4)28)14-24(36)23-16-33-35(18(23)2)22-7-5-21(6-8-22)27(29,30)31/h5-8,13,15-16,20H,9-12,14H2,1-4H3
InChIKeyRHBDNWBWYIIGOX-UHFFFAOYSA-N
MW502.56 g/mol
LogP6.29
Rot. Bonds6

About 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone

2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone (PubChem CID 146729022) has the molecular formula C27H30F4N4O and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
PubChem CID146729022
Molecular FormulaC27H30F4N4O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
SMILESCc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c2C)cnc1N1CCC(C(C)(C)F)CC1
InChIInChI=1S/C27H30F4N4O/c1-17-13-19(15-32-25(17)34-11-9-20(10-12-34)26(3,4)28)14-24(36)23-16-33-35(18(23)2)22-7-5-21(6-8-22)27(29,30)31/h5-8,13,15-16,20H,9-12,14H2,1-4H3
InChIKeyRHBDNWBWYIIGOX-UHFFFAOYSA-N
XLogP6.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
The IUPAC name of 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone (CID 146729022) is 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone is Cc1cc(CC(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c2C)cnc1N1CCC(C(C)(C)F)CC1.
What is the InChIKey of 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
The InChIKey is RHBDNWBWYIIGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O/c1-17-13-19(15-32-25(17)34-11-9-20(10-12-34)26(3,4)28)14-24(36)23-16-33-35(18(23)2)22-7-5-21(6-8-22)27(29,30)31/h5-8,13,15-16,20H,9-12,14H2,1-4H3.
What are the key properties of 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone?
2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone has a molecular weight of 502.56 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-fluoropropan-2-yl)piperidin-1-yl]-5-methyl-3-pyridinyl]-1-[5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 146729022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).