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

C25H22FN5OS — CID 171990521

IUPAC4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3sc(C(=O)N4CCC[C@@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C25H22FN5OS/c1-30-13-18-9-16(6-7-22(18)29-30)24-20(15-4-5-17(12-27)21(26)10-15)11-23(33-24)25(32)31-8-2-3-19(28)14-31/h4-7,9-11,13,19H,2-3,8,14,28H2,1H3/t19-/m1/s1
InChIKeyRDRGDBTWYADLQC-LJQANCHMSA-N
MW459.55 g/mol
LogP4.54
Rot. Bonds3

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

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 171990521) has the molecular formula C25H22FN5OS and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID171990521
Molecular FormulaC25H22FN5OS
Molecular Weight459.55 g/mol
Exact Mass459.15
IUPAC Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3sc(C(=O)N4CCC[C@@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C25H22FN5OS/c1-30-13-18-9-16(6-7-22(18)29-30)24-20(15-4-5-17(12-27)21(26)10-15)11-23(33-24)25(32)31-8-2-3-19(28)14-31/h4-7,9-11,13,19H,2-3,8,14,28H2,1H3/t19-/m1/s1
InChIKeyRDRGDBTWYADLQC-LJQANCHMSA-N
XLogP4.54
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (CID 171990521) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is Cn1cc2cc(-c3sc(C(=O)N4CCC[C@@H](N)C4)cc3-c3ccc(C#N)c(F)c3)ccc2n1.
What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is RDRGDBTWYADLQC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22FN5OS/c1-30-13-18-9-16(6-7-22(18)29-30)24-20(15-4-5-17(12-27)21(26)10-15)11-23(33-24)25(32)31-8-2-3-19(28)14-31/h4-7,9-11,13,19H,2-3,8,14,28H2,1H3/t19-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 459.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171990521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).