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

C25H22FN5OS — CID 174165832

IUPAC4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3sc(C(=O)N4CCCC(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
InChIKeyRDRGDBTWYADLQC-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.54
Rot. Bonds3

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

4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165832) has the molecular formula C25H22FN5OS and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165832
Molecular FormulaC25H22FN5OS
Molecular Weight459.55 g/mol
Exact Mass459.15
IUPAC Name4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3sc(C(=O)N4CCCC(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
InChIKeyRDRGDBTWYADLQC-UHFFFAOYSA-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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Related Compounds

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990539
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1,2-benzoxazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166015
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-4-methyl-2-(2-methylindazol-5-yl)-1H-pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626702
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxyethyl)-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 118626726
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165933
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-imidazo[1,2-b]pyridazin-6-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166021
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-5-(2-methylindazol-5-yl)pyrazol-1-yl]-2-fluorobenzonitrile
CID 122629362
4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165869

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174165832) is 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is Cn1cc2cc(-c3sc(C(=O)N4CCCC(N)C4)cc3-c3ccc(C#N)c(F)c3)ccc2n1.
What is the InChIKey of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is RDRGDBTWYADLQC-UHFFFAOYSA-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.
What are the key properties of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-(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-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).