[5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol

C20H21F2N5O — CID 126733313

IUPAC[5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol
SMILESCc1ccc(CN2CCC(n3nnc(-c4ccc(F)cc4F)c3CO)C2)cn1
InChIInChI=1S/C20H21F2N5O/c1-13-2-3-14(9-23-13)10-26-7-6-16(11-26)27-19(12-28)20(24-25-27)17-5-4-15(21)8-18(17)22/h2-5,8-9,16,28H,6-7,10-12H2,1H3
InChIKeyVCZCBHDTOCAAIH-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.87
Rot. Bonds5

About [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol

[5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol (PubChem CID 126733313) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol
PubChem CID126733313
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name[5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol
SMILESCc1ccc(CN2CCC(n3nnc(-c4ccc(F)cc4F)c3CO)C2)cn1
InChIInChI=1S/C20H21F2N5O/c1-13-2-3-14(9-23-13)10-26-7-6-16(11-26)27-19(12-28)20(24-25-27)17-5-4-15(21)8-18(17)22/h2-5,8-9,16,28H,6-7,10-12H2,1H3
InChIKeyVCZCBHDTOCAAIH-UHFFFAOYSA-N
XLogP2.87
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol?
The IUPAC name of [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol (CID 126733313) is [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol.
What is the SMILES notation for [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol?
The canonical SMILES for [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol is Cc1ccc(CN2CCC(n3nnc(-c4ccc(F)cc4F)c3CO)C2)cn1.
What is the InChIKey of [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol?
The InChIKey is VCZCBHDTOCAAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-13-2-3-14(9-23-13)10-26-7-6-16(11-26)27-19(12-28)20(24-25-27)17-5-4-15(21)8-18(17)22/h2-5,8-9,16,28H,6-7,10-12H2,1H3.
What are the key properties of [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol?
[5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol has a molecular weight of 385.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-3-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]triazol-4-yl]methanol is sourced from PubChem (CID 126733313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).