(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C28H22F4N4S — CID 87647849

IUPAC(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@@H](CNc1nc(-c2ccc(F)cc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22F4N4S/c29-23-9-5-18(6-10-23)25-26(20-3-4-21-15-34-12-11-19(21)14-20)37-27(36-25)35-16-24(33)13-17-1-7-22(8-2-17)28(30,31)32/h1-12,14-15,24H,13,16,33H2,(H,35,36)/t24-/m1/s1
InChIKeyGNWQRVABVJEVSI-XMMPIXPASA-N
MW522.57 g/mol
LogP7.17
Rot. Bonds7

About (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 87647849) has the molecular formula C28H22F4N4S and a molecular weight of 522.57 g/mol. Its IUPAC name is (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID87647849
Molecular FormulaC28H22F4N4S
Molecular Weight522.57 g/mol
Exact Mass522.15
IUPAC Name(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@@H](CNc1nc(-c2ccc(F)cc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22F4N4S/c29-23-9-5-18(6-10-23)25-26(20-3-4-21-15-34-12-11-19(21)14-20)37-27(36-25)35-16-24(33)13-17-1-7-22(8-2-17)28(30,31)32/h1-12,14-15,24H,13,16,33H2,(H,35,36)/t24-/m1/s1
InChIKeyGNWQRVABVJEVSI-XMMPIXPASA-N
XLogP7.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol
CID 76571227
(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647671
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
CID 140541796
4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine
CID 143508715
[2-[[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-(1H-indazol-5-yl)-1,3-thiazol-4-yl]methanol
CID 23653695
(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11697668
1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67089298
(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
CID 67091302
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
CID 140542224
[2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
CID 87285965
[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
CID 76801252
(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 87403424

Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 87647849) is (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@@H](CNc1nc(-c2ccc(F)cc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is GNWQRVABVJEVSI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22F4N4S/c29-23-9-5-18(6-10-23)25-26(20-3-4-21-15-34-12-11-19(21)14-20)37-27(36-25)35-16-24(33)13-17-1-7-22(8-2-17)28(30,31)32/h1-12,14-15,24H,13,16,33H2,(H,35,36)/t24-/m1/s1.
What are the key properties of (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 522.57 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 87647849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).