N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine

C21H21F3N4S — CID 155686614

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
SMILESC[C@@H](Nc1nccc2sc(C3=CCNCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4S/c1-12(14-8-15(21(22,23)24)10-16(25)9-14)28-20-17-11-19(13-2-5-26-6-3-13)29-18(17)4-7-27-20/h2,4,7-12,26H,3,5-6,25H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyHXLWDXWKUMNFRP-GFCCVEGCSA-N
MW418.49 g/mol
LogP5.45
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine (PubChem CID 155686614) has the molecular formula C21H21F3N4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
PubChem CID155686614
Molecular FormulaC21H21F3N4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
SMILESC[C@@H](Nc1nccc2sc(C3=CCNCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4S/c1-12(14-8-15(21(22,23)24)10-16(25)9-14)28-20-17-11-19(13-2-5-26-6-3-13)29-18(17)4-7-27-20/h2,4,7-12,26H,3,5-6,25H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyHXLWDXWKUMNFRP-GFCCVEGCSA-N
XLogP5.45
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine (CID 155686614) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine is C[C@@H](Nc1nccc2sc(C3=CCNCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is HXLWDXWKUMNFRP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F3N4S/c1-12(14-8-15(21(22,23)24)10-16(25)9-14)28-20-17-11-19(13-2-5-26-6-3-13)29-18(17)4-7-27-20/h2,4,7-12,26H,3,5-6,25H2,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 418.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 155686614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).