3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile

C18H23FN6 — CID 97074825

IUPAC3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCc1nnc(CN(C)[C@@H]2CCN(Cc3cc(C#N)ccc3F)C2)n1C
InChIInChI=1S/C18H23FN6/c1-13-21-22-18(24(13)3)12-23(2)16-6-7-25(11-16)10-15-8-14(9-20)4-5-17(15)19/h4-5,8,16H,6-7,10-12H2,1-3H3/t16-/m1/s1
InChIKeyIXRJBVDQXULRSZ-MRXNPFEDSA-N
MW342.42 g/mol
LogP1.84
Rot. Bonds5

About 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile

3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 97074825) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID97074825
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCc1nnc(CN(C)[C@@H]2CCN(Cc3cc(C#N)ccc3F)C2)n1C
InChIInChI=1S/C18H23FN6/c1-13-21-22-18(24(13)3)12-23(2)16-6-7-25(11-16)10-15-8-14(9-20)4-5-17(15)19/h4-5,8,16H,6-7,10-12H2,1-3H3/t16-/m1/s1
InChIKeyIXRJBVDQXULRSZ-MRXNPFEDSA-N
XLogP1.84
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile (CID 97074825) is 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile is Cc1nnc(CN(C)[C@@H]2CCN(Cc3cc(C#N)ccc3F)C2)n1C.
What is the InChIKey of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is IXRJBVDQXULRSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23FN6/c1-13-21-22-18(24(13)3)12-23(2)16-6-7-25(11-16)10-15-8-14(9-20)4-5-17(15)19/h4-5,8,16H,6-7,10-12H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 342.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 97074825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).