[5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol

C24H20F4N4OS — CID 91032360

IUPAC[5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol
SMILESC=CC(CCNc1nc(CO)c(-c2ccc3cnc(F)cc3c2)s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H20F4N4OS/c1-2-14(16-5-6-20(30-11-16)24(26,27)28)7-8-29-23-32-19(13-33)22(34-23)15-3-4-17-12-31-21(25)10-18(17)9-15/h2-6,9-12,14,33H,1,7-8,13H2,(H,29,32)
InChIKeySTQBRTVMIXJAGD-UHFFFAOYSA-N
MW488.51 g/mol
LogP6.18
Rot. Bonds8

About [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol

[5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol (PubChem CID 91032360) has the molecular formula C24H20F4N4OS and a molecular weight of 488.51 g/mol. Its IUPAC name is [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol
PubChem CID91032360
Molecular FormulaC24H20F4N4OS
Molecular Weight488.51 g/mol
Exact Mass488.13
IUPAC Name[5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol
SMILESC=CC(CCNc1nc(CO)c(-c2ccc3cnc(F)cc3c2)s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H20F4N4OS/c1-2-14(16-5-6-20(30-11-16)24(26,27)28)7-8-29-23-32-19(13-33)22(34-23)15-3-4-17-12-31-21(25)10-18(17)9-15/h2-6,9-12,14,33H,1,7-8,13H2,(H,29,32)
InChIKeySTQBRTVMIXJAGD-UHFFFAOYSA-N
XLogP6.18
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[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
5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine
CID 89054764
5-(3-fluoroisoquinolin-6-yl)-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]-1,3-thiazol-2-amine
CID 89054506
tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 86636677
(2R)-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 87403917
1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-methoxy-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 76801224
1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine
CID 75220094
[(2R)-1-[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-3-[4-(trifluoromethyl)imidazol-1-yl]propan-2-yl]carbamic acid
CID 87403873
tert-butyl N-[1-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 91275005
(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
CID 130664334
(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 [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol (CID 91032360) is [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol is C=CC(CCNc1nc(CO)c(-c2ccc3cnc(F)cc3c2)s1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol?
The InChIKey is STQBRTVMIXJAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4OS/c1-2-14(16-5-6-20(30-11-16)24(26,27)28)7-8-29-23-32-19(13-33)22(34-23)15-3-4-17-12-31-21(25)10-18(17)9-15/h2-6,9-12,14,33H,1,7-8,13H2,(H,29,32).
What are the key properties of [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol?
[5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol has a molecular weight of 488.51 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluoroisoquinolin-6-yl)-2-[3-[6-(trifluoromethyl)-3-pyridinyl]pent-4-enylamino]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 91032360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).