4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile

C25H24FN7O — CID 118626627

IUPAC4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2c(cnn2C)c1
InChIInChI=1S/C25H24FN7O/c1-15-23(25(34)32-9-3-4-19(28)14-32)30-24(16-5-6-17(12-27)21(26)11-16)33(15)20-7-8-22-18(10-20)13-29-31(22)2/h5-8,10-11,13,19H,3-4,9,14,28H2,1-2H3/t19-/m1/s1
InChIKeyFXDVBPKWEZJRQJ-LJQANCHMSA-N
MW457.51 g/mol
LogP3.31
Rot. Bonds3

About 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118626627) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118626627
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2c(cnn2C)c1
InChIInChI=1S/C25H24FN7O/c1-15-23(25(34)32-9-3-4-19(28)14-32)30-24(16-5-6-17(12-27)21(26)11-16)33(15)20-7-8-22-18(10-20)13-29-31(22)2/h5-8,10-11,13,19H,3-4,9,14,28H2,1-2H3/t19-/m1/s1
InChIKeyFXDVBPKWEZJRQJ-LJQANCHMSA-N
XLogP3.31
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile (CID 118626627) is 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile is Cc1c(C(=O)N2CCC[C@@H](N)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2c(cnn2C)c1.
What is the InChIKey of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is FXDVBPKWEZJRQJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-15-23(25(34)32-9-3-4-19(28)14-32)30-24(16-5-6-17(12-27)21(26)11-16)33(15)20-7-8-22-18(10-20)13-29-31(22)2/h5-8,10-11,13,19H,3-4,9,14,28H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 457.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(1-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).