[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone

C22H22F5N7O2 — CID 130341878

IUPAC[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C22H22F5N7O2/c1-13-9-21(23,24)12-33(16(13)11-29-17-5-3-14(10-28-17)22(25,26)27)20(35)19-15(34-30-7-8-31-34)4-6-18(32-19)36-2/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,28,29)/t13-,16?/m1/s1
InChIKeyXPMKYYTXGQXROL-JBZHPUCOSA-N
MW511.46 g/mol
LogP3.68
Rot. Bonds6

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 130341878) has the molecular formula C22H22F5N7O2 and a molecular weight of 511.46 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID130341878
Molecular FormulaC22H22F5N7O2
Molecular Weight511.46 g/mol
Exact Mass511.18
IUPAC Name[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C22H22F5N7O2/c1-13-9-21(23,24)12-33(16(13)11-29-17-5-3-14(10-28-17)22(25,26)27)20(35)19-15(34-30-7-8-31-34)4-6-18(32-19)36-2/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,28,29)/t13-,16?/m1/s1
InChIKeyXPMKYYTXGQXROL-JBZHPUCOSA-N
XLogP3.68
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 130341878) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is XPMKYYTXGQXROL-JBZHPUCOSA-N. The full InChI is InChI=1S/C22H22F5N7O2/c1-13-9-21(23,24)12-33(16(13)11-29-17-5-3-14(10-28-17)22(25,26)27)20(35)19-15(34-30-7-8-31-34)4-6-18(32-19)36-2/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,28,29)/t13-,16?/m1/s1.
What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 511.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-[6-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 130341878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).