(2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H22ClF2N5O — CID 68644403

IUPAC(2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2c(C)c(Cl)ccc12
InChIInChI=1S/C22H22ClF2N5O/c1-4-20-16-6-8-18(23)13(2)21(16)30(28-20)14(3)22(31,10-29-12-26-11-27-29)17-7-5-15(24)9-19(17)25/h5-9,11-12,14,31H,4,10H2,1-3H3/t14-,22-/m1/s1
InChIKeyKWZWJYDEQLDOLV-JLCFBVMHSA-N
MW445.90 g/mol
LogP4.58
Rot. Bonds6

About (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644403) has the molecular formula C22H22ClF2N5O and a molecular weight of 445.90 g/mol. Its IUPAC name is (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68644403
Molecular FormulaC22H22ClF2N5O
Molecular Weight445.90 g/mol
Exact Mass445.15
IUPAC Name(2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2c(C)c(Cl)ccc12
InChIInChI=1S/C22H22ClF2N5O/c1-4-20-16-6-8-18(23)13(2)21(16)30(28-20)14(3)22(31,10-29-12-26-11-27-29)17-7-5-15(24)9-19(17)25/h5-9,11-12,14,31H,4,10H2,1-3H3/t14-,22-/m1/s1
InChIKeyKWZWJYDEQLDOLV-JLCFBVMHSA-N
XLogP4.58
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-3-(5,6-dichloro-3-ethylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644910
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
(2R,3R)-3-(5,7-dichloro-3-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644657
(2R,3R)-3-(5,7-dichloro-3-ethylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644644
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
(2R,3R)-3-(5-chloro-7-fluoro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644553
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoro-6-methylindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644662
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644403) is (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2c(C)c(Cl)ccc12.
What is the InChIKey of (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is KWZWJYDEQLDOLV-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H22ClF2N5O/c1-4-20-16-6-8-18(23)13(2)21(16)30(28-20)14(3)22(31,10-29-12-26-11-27-29)17-7-5-15(24)9-19(17)25/h5-9,11-12,14,31H,4,10H2,1-3H3/t14-,22-/m1/s1.
What are the key properties of (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 445.90 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).