5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C26H26N6O2 — CID 52938054

IUPAC5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCc1cc(CN[C@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)n[nH]1
InChIInChI=1S/C26H26N6O2/c1-15(2)33-24-10-7-17(12-18(24)13-27)26-29-25(32-34-26)22-6-4-5-21-20(22)8-9-23(21)28-14-19-11-16(3)30-31-19/h4-7,10-12,15,23,28H,8-9,14H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyKMDIGNOUHIDZPH-QHCPKHFHSA-N
MW454.53 g/mol
LogP4.87
Rot. Bonds7

About 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52938054) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID52938054
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCc1cc(CN[C@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)n[nH]1
InChIInChI=1S/C26H26N6O2/c1-15(2)33-24-10-7-17(12-18(24)13-27)26-29-25(32-34-26)22-6-4-5-21-20(22)8-9-23(21)28-14-19-11-16(3)30-31-19/h4-7,10-12,15,23,28H,8-9,14H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyKMDIGNOUHIDZPH-QHCPKHFHSA-N
XLogP4.87
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52938054) is 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is Cc1cc(CN[C@H]2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)n[nH]1.
What is the InChIKey of 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is KMDIGNOUHIDZPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-15(2)33-24-10-7-17(12-18(24)13-27)26-29-25(32-34-26)22-6-4-5-21-20(22)8-9-23(21)28-14-19-11-16(3)30-31-19/h4-7,10-12,15,23,28H,8-9,14H2,1-3H3,(H,30,31)/t23-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 454.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-[(5-methyl-1H-pyrazol-3-yl)methylamino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52938054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).