(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H21F3N6OS — CID 90676045

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCc2nc(-c3ccc(F)nc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F3N6OS/c1-14(23(33,11-32-13-27-12-29-32)17-4-3-16(24)8-18(17)25)31-7-6-19-20(10-31)34-22(30-19)15-2-5-21(26)28-9-15/h2-5,8-9,12-14,33H,6-7,10-11H2,1H3/t14-,23-/m1/s1
InChIKeyBCMTWVQEWFFKHQ-QKFKETGDSA-N
MW486.52 g/mol
LogP3.55
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 90676045) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID90676045
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCc2nc(-c3ccc(F)nc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F3N6OS/c1-14(23(33,11-32-13-27-12-29-32)17-4-3-16(24)8-18(17)25)31-7-6-19-20(10-31)34-22(30-19)15-2-5-21(26)28-9-15/h2-5,8-9,12-14,33H,6-7,10-11H2,1H3/t14-,23-/m1/s1
InChIKeyBCMTWVQEWFFKHQ-QKFKETGDSA-N
XLogP3.55
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 90676045) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCc2nc(-c3ccc(F)nc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is BCMTWVQEWFFKHQ-QKFKETGDSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c1-14(23(33,11-32-13-27-12-29-32)17-4-3-16(24)8-18(17)25)31-7-6-19-20(10-31)34-22(30-19)15-2-5-21(26)28-9-15/h2-5,8-9,12-14,33H,6-7,10-11H2,1H3/t14-,23-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 486.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 90676045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).