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

C26H25FN6O — CID 118626702

IUPAC4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CCC[C@@H](N)C2)[nH]c(-c2ccc3nn(C)cc3c2)c1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C26H25FN6O/c1-15-23(16-5-6-18(12-28)21(27)11-16)25(17-7-8-22-19(10-17)13-32(2)31-22)30-24(15)26(34)33-9-3-4-20(29)14-33/h5-8,10-11,13,20,30H,3-4,9,14,29H2,1-2H3/t20-/m1/s1
InChIKeyDRYBOULZYLQYQH-HXUWFJFHSA-N
MW456.53 g/mol
LogP4.12
Rot. Bonds3

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

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile (PubChem CID 118626702) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile
PubChem CID118626702
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile
SMILESCc1c(C(=O)N2CCC[C@@H](N)C2)[nH]c(-c2ccc3nn(C)cc3c2)c1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C26H25FN6O/c1-15-23(16-5-6-18(12-28)21(27)11-16)25(17-7-8-22-19(10-17)13-32(2)31-22)30-24(15)26(34)33-9-3-4-20(29)14-33/h5-8,10-11,13,20,30H,3-4,9,14,29H2,1-2H3/t20-/m1/s1
InChIKeyDRYBOULZYLQYQH-HXUWFJFHSA-N
XLogP4.12
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-5-(2-methylindazol-5-yl)pyrazol-1-yl]-2-fluorobenzonitrile
CID 122629362
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626726
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
4-[2-(4-aminopiperidin-1-yl)-6-(methylamino)-5-(2-methylindazol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 118142175
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-1-(3-chloro-2-methylindazol-5-yl)-5-fluoroimidazol-2-yl]-2-fluorobenzonitrile
CID 118626603
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990539
4-[2-(4-aminopiperidin-1-yl)-5-(2-methylindazol-5-yl)-4-pyridinyl]-2-fluorobenzonitrile
CID 118920627
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyridazin-4-yl]-2-fluorobenzonitrile
CID 118920657
4-[6-(4-aminopiperidin-1-yl)-3-(2-methylindazol-5-yl)pyrazin-2-yl]-2-fluorobenzonitrile
CID 118917219

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile (CID 118626702) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile is Cc1c(C(=O)N2CCC[C@@H](N)C2)[nH]c(-c2ccc3nn(C)cc3c2)c1-c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile?
The InChIKey is DRYBOULZYLQYQH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-15-23(16-5-6-18(12-28)21(27)11-16)25(17-7-8-22-19(10-17)13-32(2)31-22)30-24(15)26(34)33-9-3-4-20(29)14-33/h5-8,10-11,13,20,30H,3-4,9,14,29H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile?
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile has a molecular weight of 456.53 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).