1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol

C23H21F2N7O — CID 66868230

IUPAC1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol
SMILESNc1ncc(-c2ccc(CN3CCC(O)C3)cc2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C23H21F2N7O/c24-19-2-1-3-20(21(19)25)32-23(28-29-30-32)18-10-16(11-27-22(18)26)15-6-4-14(5-7-15)12-31-9-8-17(33)13-31/h1-7,10-11,17,33H,8-9,12-13H2,(H2,26,27)
InChIKeyVIADQQIGMYJYJB-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.82
Rot. Bonds5

About 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol

1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 66868230) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol
PubChem CID66868230
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol
SMILESNc1ncc(-c2ccc(CN3CCC(O)C3)cc2)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C23H21F2N7O/c24-19-2-1-3-20(21(19)25)32-23(28-29-30-32)18-10-16(11-27-22(18)26)15-6-4-14(5-7-15)12-31-9-8-17(33)13-31/h1-7,10-11,17,33H,8-9,12-13H2,(H2,26,27)
InChIKeyVIADQQIGMYJYJB-UHFFFAOYSA-N
XLogP2.82
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol (CID 66868230) is 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol is Nc1ncc(-c2ccc(CN3CCC(O)C3)cc2)cc1-c1nnnn1-c1cccc(F)c1F.
What is the InChIKey of 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is VIADQQIGMYJYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c24-19-2-1-3-20(21(19)25)32-23(28-29-30-32)18-10-16(11-27-22(18)26)15-6-4-14(5-7-15)12-31-9-8-17(33)13-31/h1-7,10-11,17,33H,8-9,12-13H2,(H2,26,27).
What are the key properties of 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol?
1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 449.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66868230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).