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

C26H21ClFN9O — CID 58398335

IUPAC3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C2(c3ccn(C)n3)N[C@H](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)no1
InChIInChI=1S/C26H21ClFN9O/c1-13-29-25(36-38-13)26(21-9-10-37(2)35-21)22-18(17-8-5-15(27)11-19(17)30-22)12-20(32-26)24-31-23(33-34-24)14-3-6-16(28)7-4-14/h3-11,20,30,32H,12H2,1-2H3,(H,31,33,34)/t20-,26?/m0/s1
InChIKeyRDTRYJVTFQTVDZ-DQUNLGLBSA-N
MW529.97 g/mol
LogP4.35
Rot. Bonds4

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

3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 58398335) has the molecular formula C26H21ClFN9O and a molecular weight of 529.97 g/mol. Its IUPAC name is 3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID58398335
Molecular FormulaC26H21ClFN9O
Molecular Weight529.97 g/mol
Exact Mass529.15
IUPAC Name3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C2(c3ccn(C)n3)N[C@H](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)no1
InChIInChI=1S/C26H21ClFN9O/c1-13-29-25(36-38-13)26(21-9-10-37(2)35-21)22-18(17-8-5-15(27)11-19(17)30-22)12-20(32-26)24-31-23(33-34-24)14-3-6-16(28)7-4-14/h3-11,20,30,32H,12H2,1-2H3,(H,31,33,34)/t20-,26?/m0/s1
InChIKeyRDTRYJVTFQTVDZ-DQUNLGLBSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (CID 58398335) is 3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-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-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is Cc1nc(C2(c3ccn(C)n3)N[C@H](c3nc(-c4ccc(F)cc4)n[nH]3)Cc3c2[nH]c2cc(Cl)ccc32)no1.
What is the InChIKey of 3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is RDTRYJVTFQTVDZ-DQUNLGLBSA-N. The full InChI is InChI=1S/C26H21ClFN9O/c1-13-29-25(36-38-13)26(21-9-10-37(2)35-21)22-18(17-8-5-15(27)11-19(17)30-22)12-20(32-26)24-31-23(33-34-24)14-3-6-16(28)7-4-14/h3-11,20,30,32H,12H2,1-2H3,(H,31,33,34)/t20-,26?/m0/s1.
What are the key properties of 3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
3-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-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-[(3S)-7-chloro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 58398335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).