[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone

C25H26F5N5O2 — CID 138624274

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
SMILESCOc1ccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C25H26F5N5O2/c1-15-10-24(26,27)14-35(20(15)12-32-21-9-6-17(11-31-21)25(28,29)30)23(36)22-19(13-34(2)33-22)16-4-7-18(37-3)8-5-16/h4-9,11,13,15,20H,10,12,14H2,1-3H3,(H,31,32)/t15-,20?/m1/s1
InChIKeyBKUZWOSERQDQAH-IWPPFLRJSA-N
MW523.51 g/mol
LogP5.11
Rot. Bonds6

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 138624274) has the molecular formula C25H26F5N5O2 and a molecular weight of 523.51 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
PubChem CID138624274
Molecular FormulaC25H26F5N5O2
Molecular Weight523.51 g/mol
Exact Mass523.20
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone
SMILESCOc1ccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C25H26F5N5O2/c1-15-10-24(26,27)14-35(20(15)12-32-21-9-6-17(11-31-21)25(28,29)30)23(36)22-19(13-34(2)33-22)16-4-7-18(37-3)8-5-16/h4-9,11,13,15,20H,10,12,14H2,1-3H3,(H,31,32)/t15-,20?/m1/s1
InChIKeyBKUZWOSERQDQAH-IWPPFLRJSA-N
XLogP5.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
CID 146799879
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 167042725
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130342272
[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]methanone
CID 130342242
[5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone
CID 162573144
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[1-methyl-4-(4-methylpyrimidin-2-yl)pyrazol-3-yl]methanone
CID 130298671
[(2S,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
CID 130298545
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(3-fluoro-2-pyridinyl)-1-methylpyrazol-3-yl]methanone
CID 130342235
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130342269
[(3R)-5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone
CID 138624143
[(5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-4-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 176684329
[(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 166648369

Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone (CID 138624274) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone is COc1ccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
The InChIKey is BKUZWOSERQDQAH-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H26F5N5O2/c1-15-10-24(26,27)14-35(20(15)12-32-21-9-6-17(11-31-21)25(28,29)30)23(36)22-19(13-34(2)33-22)16-4-7-18(37-3)8-5-16/h4-9,11,13,15,20H,10,12,14H2,1-3H3,(H,31,32)/t15-,20?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 523.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[4-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 138624274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).