2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile

C27H22Cl2F5N7O4 — CID 168949646

IUPAC2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Cl)cnc2C(F)(F)F)C(O)C1n1cc(-c2cc(C#N)c(Cl)c(F)c2F)cn1
InChIInChI=1S/C27H22Cl2F5N7O4/c1-10(42)22-23(44-3)20(40-9-13(7-37-40)15-4-12(6-35)17(29)19(31)18(15)30)21(43)24(45-22)26-38-11(2)39-41(26)16-5-14(28)8-36-25(16)27(32,33)34/h4-5,7-10,20-24,42-43H,1-3H3/t10?,20?,21?,22?,23-,24-/m1/s1
InChIKeySXRLSHNXKOMAQN-YKLSHRBJSA-N
MW674.41 g/mol
LogP4.75
Rot. Bonds6

About 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile

2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile (PubChem CID 168949646) has the molecular formula C27H22Cl2F5N7O4 and a molecular weight of 674.41 g/mol. Its IUPAC name is 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile
PubChem CID168949646
Molecular FormulaC27H22Cl2F5N7O4
Molecular Weight674.41 g/mol
Exact Mass673.10
IUPAC Name2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Cl)cnc2C(F)(F)F)C(O)C1n1cc(-c2cc(C#N)c(Cl)c(F)c2F)cn1
InChIInChI=1S/C27H22Cl2F5N7O4/c1-10(42)22-23(44-3)20(40-9-13(7-37-40)15-4-12(6-35)17(29)19(31)18(15)30)21(43)24(45-22)26-38-11(2)39-41(26)16-5-14(28)8-36-25(16)27(32,33)34/h4-5,7-10,20-24,42-43H,1-3H3/t10?,20?,21?,22?,23-,24-/m1/s1
InChIKeySXRLSHNXKOMAQN-YKLSHRBJSA-N
XLogP4.75
TPSA144.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.41
LogP ≤ 54.75
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 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile?
The IUPAC name of 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile (CID 168949646) is 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile.
What is the SMILES notation for 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile?
The canonical SMILES for 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Cl)cnc2C(F)(F)F)C(O)C1n1cc(-c2cc(C#N)c(Cl)c(F)c2F)cn1.
What is the InChIKey of 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile?
The InChIKey is SXRLSHNXKOMAQN-YKLSHRBJSA-N. The full InChI is InChI=1S/C27H22Cl2F5N7O4/c1-10(42)22-23(44-3)20(40-9-13(7-37-40)15-4-12(6-35)17(29)19(31)18(15)30)21(43)24(45-22)26-38-11(2)39-41(26)16-5-14(28)8-36-25(16)27(32,33)34/h4-5,7-10,20-24,42-43H,1-3H3/t10?,20?,21?,22?,23-,24-/m1/s1.
What are the key properties of 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile?
2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile has a molecular weight of 674.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]pyrazol-4-yl]-3,4-difluorobenzonitrile is sourced from PubChem (CID 168949646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).