2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile

C23H18F3N5S — CID 23654431

IUPAC2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile
SMILESN#Cc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C23H18F3N5S/c24-23(25,26)18-5-1-14(2-6-18)9-19(28)13-30-22-31-20(11-27)21(32-22)16-3-4-17-12-29-8-7-15(17)10-16/h1-8,10,12,19H,9,13,28H2,(H,30,31)/t19-/m0/s1
InChIKeyYPVHGNDNIRSOLV-IBGZPJMESA-N
MW453.49 g/mol
LogP5.23
Rot. Bonds6

About 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile

2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile (PubChem CID 23654431) has the molecular formula C23H18F3N5S and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile
PubChem CID23654431
Molecular FormulaC23H18F3N5S
Molecular Weight453.49 g/mol
Exact Mass453.12
IUPAC Name2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile
SMILESN#Cc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C23H18F3N5S/c24-23(25,26)18-5-1-14(2-6-18)9-19(28)13-30-22-31-20(11-27)21(32-22)16-3-4-17-12-29-8-7-15(17)10-16/h1-8,10,12,19H,9,13,28H2,(H,30,31)/t19-/m0/s1
InChIKeyYPVHGNDNIRSOLV-IBGZPJMESA-N
XLogP5.23
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile (CID 23654431) is 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile is N#Cc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1.
What is the InChIKey of 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile?
The InChIKey is YPVHGNDNIRSOLV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18F3N5S/c24-23(25,26)18-5-1-14(2-6-18)9-19(28)13-30-22-31-20(11-27)21(32-22)16-3-4-17-12-29-8-7-15(17)10-16/h1-8,10,12,19H,9,13,28H2,(H,30,31)/t19-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile?
2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile has a molecular weight of 453.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 23654431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).