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ZOEJEBXLQQZNCM-IKJXHCRLSA-N

C24H23F5N6O — CID 130342101

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C24H23F5N6O/c1-14-10-23(25,26)13-35(18(14)12-33-19-7-5-16(11-32-19)24(27,28)29)22(36)20-17(6-4-15(2)34-20)21-30-8-3-9-31-21/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,32,33)/t14-,18?/m1/s1
InChIKeyZOEJEBXLQQZNCM-IKJXHCRLSA-N
MW506.48 g/mol
LogP4.86
Rot. Bonds5

About ZOEJEBXLQQZNCM-IKJXHCRLSA-N

ZOEJEBXLQQZNCM-IKJXHCRLSA-N (PubChem CID 130342101) has the molecular formula C24H23F5N6O and a molecular weight of 506.48 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound NameZOEJEBXLQQZNCM-IKJXHCRLSA-N
PubChem CID130342101
Molecular FormulaC24H23F5N6O
Molecular Weight506.48 g/mol
Exact Mass506.19
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C24H23F5N6O/c1-14-10-23(25,26)13-35(18(14)12-33-19-7-5-16(11-32-19)24(27,28)29)22(36)20-17(6-4-15(2)34-20)21-30-8-3-9-31-21/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,32,33)/t14-,18?/m1/s1
InChIKeyZOEJEBXLQQZNCM-IKJXHCRLSA-N
XLogP4.86
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ZOEJEBXLQQZNCM-IKJXHCRLSA-N?
The IUPAC name of ZOEJEBXLQQZNCM-IKJXHCRLSA-N (CID 130342101) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for ZOEJEBXLQQZNCM-IKJXHCRLSA-N?
The canonical SMILES for ZOEJEBXLQQZNCM-IKJXHCRLSA-N is Cc1ccc(-c2ncccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of ZOEJEBXLQQZNCM-IKJXHCRLSA-N?
The InChIKey is ZOEJEBXLQQZNCM-IKJXHCRLSA-N. The full InChI is InChI=1S/C24H23F5N6O/c1-14-10-23(25,26)13-35(18(14)12-33-19-7-5-16(11-32-19)24(27,28)29)22(36)20-17(6-4-15(2)34-20)21-30-8-3-9-31-21/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,32,33)/t14-,18?/m1/s1.
What are the key properties of ZOEJEBXLQQZNCM-IKJXHCRLSA-N?
ZOEJEBXLQQZNCM-IKJXHCRLSA-N has a molecular weight of 506.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ZOEJEBXLQQZNCM-IKJXHCRLSA-N is sourced from PubChem (CID 130342101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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