3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

C26H21ClFN9O — CID 46191039

IUPAC3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)no1
InChIInChI=1S/C26H21ClFN9O/c1-13-30-25(36-38-13)26(15-11-29-37(2)12-15)22-19(18-8-5-16(27)9-20(18)31-22)10-21(33-26)24-32-23(34-35-24)14-3-6-17(28)7-4-14/h3-9,11-12,21,31,33H,10H2,1-2H3,(H,32,34,35)/t21-,26?/m1/s1
InChIKeyKTZHKXDQMJAPFM-OSMGYRLQSA-N
MW529.97 g/mol
LogP4.35
Rot. Bonds4

About 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 46191039) has the molecular formula C26H21ClFN9O and a molecular weight of 529.97 g/mol. Its IUPAC name is 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID46191039
Molecular FormulaC26H21ClFN9O
Molecular Weight529.97 g/mol
Exact Mass529.15
IUPAC Name3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)no1
InChIInChI=1S/C26H21ClFN9O/c1-13-30-25(36-38-13)26(15-11-29-37(2)12-15)22-19(18-8-5-16(27)9-20(18)31-22)10-21(33-26)24-32-23(34-35-24)14-3-6-17(28)7-4-14/h3-9,11-12,21,31,33H,10H2,1-2H3,(H,32,34,35)/t21-,26?/m1/s1
InChIKeyKTZHKXDQMJAPFM-OSMGYRLQSA-N
XLogP4.35
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.97
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

MK-4256
CID 56927659
3-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 71454093
3-[(1R,3S)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 71462983
3-[(1R,3R)-1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
CID 122179461
5-methyl-3-[(1R,3R)-1-(1-methylpyrazol-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1,2,4-oxadiazole
CID 127030549
US10030027, Example 243A
CID 129242941
US10030027, Example 247A
CID 129243305
US20230295157, Example 379
CID 162684530
US20230295157, Example 265
CID 162684694
US20230295157, Example 19
CID 169058497
US20230295157, Example 258
CID 169058534
US20230295157, Example 31
CID 169058576

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (CID 46191039) is 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is Cc1nc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)no1.
What is the InChIKey of 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is KTZHKXDQMJAPFM-OSMGYRLQSA-N. The full InChI is InChI=1S/C26H21ClFN9O/c1-13-30-25(36-38-13)26(15-11-29-37(2)12-15)22-19(18-8-5-16(27)9-20(18)31-22)10-21(33-26)24-32-23(34-35-24)14-3-6-17(28)7-4-14/h3-9,11-12,21,31,33H,10H2,1-2H3,(H,32,34,35)/t21-,26?/m1/s1.
What are the key properties of 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 529.97 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 46191039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).