5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one

C22H19ClF3N5O3S — CID 67346551

IUPAC5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one
SMILESCN(CC(O)CO)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ncc(C(F)(F)F)cc3Cl)c2)S1
InChIInChI=1S/C22H19ClF3N5O3S/c1-30(9-15(33)11-32)21-29-20(34)19(35-21)5-12-2-3-18-13(4-12)7-28-31(18)10-17-16(23)6-14(8-27-17)22(24,25)26/h2-8,15,32-33H,9-11H2,1H3
InChIKeyBQVCORRVSYPJDP-UHFFFAOYSA-N
MW525.94 g/mol
LogP3.41
Rot. Bonds6

About 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one

5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one (PubChem CID 67346551) has the molecular formula C22H19ClF3N5O3S and a molecular weight of 525.94 g/mol. Its IUPAC name is 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one
PubChem CID67346551
Molecular FormulaC22H19ClF3N5O3S
Molecular Weight525.94 g/mol
Exact Mass525.08
IUPAC Name5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one
SMILESCN(CC(O)CO)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ncc(C(F)(F)F)cc3Cl)c2)S1
InChIInChI=1S/C22H19ClF3N5O3S/c1-30(9-15(33)11-32)21-29-20(34)19(35-21)5-12-2-3-18-13(4-12)7-28-31(18)10-17-16(23)6-14(8-27-17)22(24,25)26/h2-8,15,32-33H,9-11H2,1H3
InChIKeyBQVCORRVSYPJDP-UHFFFAOYSA-N
XLogP3.41
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.94
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one?
The IUPAC name of 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one (CID 67346551) is 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one?
The canonical SMILES for 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one is CN(CC(O)CO)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ncc(C(F)(F)F)cc3Cl)c2)S1.
What is the InChIKey of 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one?
The InChIKey is BQVCORRVSYPJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3S/c1-30(9-15(33)11-32)21-29-20(34)19(35-21)5-12-2-3-18-13(4-12)7-28-31(18)10-17-16(23)6-14(8-27-17)22(24,25)26/h2-8,15,32-33H,9-11H2,1H3.
What are the key properties of 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one?
5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one has a molecular weight of 525.94 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-2-[2,3-dihydroxypropyl(methyl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 67346551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).