3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile

C26H23ClF3N7O4 — CID 174020454

IUPAC3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cnc(C#N)c(Cl)c2)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C26H23ClF3N7O4/c1-11(38)23-24(40-3)21(36-10-14(8-33-36)13-4-17(28)20(30)18(29)5-13)22(39)25(41-23)26-34-12(2)35-37(26)15-6-16(27)19(7-31)32-9-15/h4-6,8-11,21-25,38-39H,1-3H3/t11?,21?,22?,23?,24-,25-/m1/s1
InChIKeyQHOCVCAZODAHSA-YAMGQWEXSA-N
MW589.96 g/mol
LogP3.21
Rot. Bonds6

About 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile

3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile (PubChem CID 174020454) has the molecular formula C26H23ClF3N7O4 and a molecular weight of 589.96 g/mol. Its IUPAC name is 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
PubChem CID174020454
Molecular FormulaC26H23ClF3N7O4
Molecular Weight589.96 g/mol
Exact Mass589.15
IUPAC Name3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cnc(C#N)c(Cl)c2)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C26H23ClF3N7O4/c1-11(38)23-24(40-3)21(36-10-14(8-33-36)13-4-17(28)20(30)18(29)5-13)22(39)25(41-23)26-34-12(2)35-37(26)15-6-16(27)19(7-31)32-9-15/h4-6,8-11,21-25,38-39H,1-3H3/t11?,21?,22?,23?,24-,25-/m1/s1
InChIKeyQHOCVCAZODAHSA-YAMGQWEXSA-N
XLogP3.21
TPSA144.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.96
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile (CID 174020454) is 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cnc(C#N)c(Cl)c2)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1.
What is the InChIKey of 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?
The InChIKey is QHOCVCAZODAHSA-YAMGQWEXSA-N. The full InChI is InChI=1S/C26H23ClF3N7O4/c1-11(38)23-24(40-3)21(36-10-14(8-33-36)13-4-17(28)20(30)18(29)5-13)22(39)25(41-23)26-34-12(2)35-37(26)15-6-16(27)19(7-31)32-9-15/h4-6,8-11,21-25,38-39H,1-3H3/t11?,21?,22?,23?,24-,25-/m1/s1.
What are the key properties of 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile?
3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile has a molecular weight of 589.96 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 174020454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).