1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol

C16H13F3IN5O2 — CID 162591267

IUPAC1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol
SMILESCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(I)cc2F)nc1
InChIInChI=1S/C16H13F3IN5O2/c1-27-11-3-5-14(21-7-11)16(18,19)15(26,8-25-9-22-23-24-25)12-4-2-10(20)6-13(12)17/h2-7,9,26H,8H2,1H3
InChIKeyMJICQTOUPOWTQD-UHFFFAOYSA-N
MW491.21 g/mol
LogP2.50
Rot. Bonds6

About 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol

1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 162591267) has the molecular formula C16H13F3IN5O2 and a molecular weight of 491.21 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol
PubChem CID162591267
Molecular FormulaC16H13F3IN5O2
Molecular Weight491.21 g/mol
Exact Mass491.01
IUPAC Name1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol
SMILESCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(I)cc2F)nc1
InChIInChI=1S/C16H13F3IN5O2/c1-27-11-3-5-14(21-7-11)16(18,19)15(26,8-25-9-22-23-24-25)12-4-2-10(20)6-13(12)17/h2-7,9,26H,8H2,1H3
InChIKeyMJICQTOUPOWTQD-UHFFFAOYSA-N
XLogP2.50
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Oteseconazole
CID 77050711
Quilseconazole
CID 91886002
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 168283190
(R/S)-Oteseconazole
CID 53497490
2-(2,4-Difluorophenyl)-1,1-difluoro-1-pyridin-2-yl-3-(tetrazol-1-yl)propan-2-ol
CID 71143790
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(2,2,2-trifluoro ethoxy)pyridin-2-yl)propan-2-ol
CID 71475689
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethynyl]pyridin-2-yl]propan-2-ol
CID 89619265
3-[[4-[2-[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]ethynyl]phenoxy]methyl]benzonitrile
CID 89619268
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]pyridin-2-yl]propan-2-ol
CID 89619334
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethynyl]pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 89634586
2-(2,4-Difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 178072355
2-(2,4-Difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 178072396

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol (CID 162591267) is 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol is COc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(I)cc2F)nc1.
What is the InChIKey of 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is MJICQTOUPOWTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3IN5O2/c1-27-11-3-5-14(21-7-11)16(18,19)15(26,8-25-9-22-23-24-25)12-4-2-10(20)6-13(12)17/h2-7,9,26H,8H2,1H3.
What are the key properties of 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol?
1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 491.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-fluoro-4-iodophenyl)-1-(5-methoxy-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 162591267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).