4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

C24H23FN8O — CID 163790001

IUPAC4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C24H23FN8O/c1-31-22-7-6-15(10-21(22)28-30-31)19-13-33(14-23(34)32-8-2-3-18(27)12-32)29-24(19)16-4-5-17(11-26)20(25)9-16/h4-7,9-10,13,18H,2-3,8,12,14,27H2,1H3/t18-/m1/s1
InChIKeyIQLNXDSIUWZVMK-GOSISDBHSA-N
MW458.50 g/mol
LogP2.46
Rot. Bonds4

About 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 163790001) has the molecular formula C24H23FN8O and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID163790001
Molecular FormulaC24H23FN8O
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C24H23FN8O/c1-31-22-7-6-15(10-21(22)28-30-31)19-13-33(14-23(34)32-8-2-3-18(27)12-32)29-24(19)16-4-5-17(11-26)20(25)9-16/h4-7,9-10,13,18H,2-3,8,12,14,27H2,1H3/t18-/m1/s1
InChIKeyIQLNXDSIUWZVMK-GOSISDBHSA-N
XLogP2.46
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 163790001) is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is Cn1nnc2cc(-c3cn(CC(=O)N4CCC[C@@H](N)C4)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is IQLNXDSIUWZVMK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23FN8O/c1-31-22-7-6-15(10-21(22)28-30-31)19-13-33(14-23(34)32-8-2-3-18(27)12-32)29-24(19)16-4-5-17(11-26)20(25)9-16/h4-7,9-10,13,18H,2-3,8,12,14,27H2,1H3/t18-/m1/s1.
What are the key properties of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 458.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylbenzotriazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163790001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).