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

C22H20FN5OS — CID 174165826

IUPAC4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2ccnc(N)c2)cc1F
InChIInChI=1S/C22H20FN5OS/c23-18-8-13(3-4-15(18)11-24)17-10-19(22(29)28-7-1-2-16(25)12-28)30-21(17)14-5-6-27-20(26)9-14/h3-6,8-10,16H,1-2,7,12,25H2,(H2,26,27)
InChIKeyCCQDPLNOSOVXBW-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.63
Rot. Bonds3

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

4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165826) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165826
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2ccnc(N)c2)cc1F
InChIInChI=1S/C22H20FN5OS/c23-18-8-13(3-4-15(18)11-24)17-10-19(22(29)28-7-1-2-16(25)12-28)30-21(17)14-5-6-27-20(26)9-14/h3-6,8-10,16H,1-2,7,12,25H2,(H2,26,27)
InChIKeyCCQDPLNOSOVXBW-UHFFFAOYSA-N
XLogP3.63
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166137
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-imidazo[1,2-b]pyridazin-6-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166021
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-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[5-(3-aminopiperidine-1-carbonyl)-2-(1,2-dihydropyrazolo[1,5-a]pyridin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174168737
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
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990539
4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166034
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990554

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174165826) is 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2ccnc(N)c2)cc1F.
What is the InChIKey of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is CCQDPLNOSOVXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-18-8-13(3-4-15(18)11-24)17-10-19(22(29)28-7-1-2-16(25)12-28)30-21(17)14-5-6-27-20(26)9-14/h3-6,8-10,16H,1-2,7,12,25H2,(H2,26,27).
What are the key properties of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 421.50 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 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-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).