2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole

C21H16F3N5OS — CID 44589223

IUPAC2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESCc1cc(OC(F)(F)F)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIInChI=1S/C21H16F3N5OS/c1-13-12-14(30-21(22,23)24)2-3-17(13)28-9-5-15-18(4-7-25-19(15)28)29-10-6-16(27-29)20-26-8-11-31-20/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyFIUZUYYVNFIDRD-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.29
Rot. Bonds4

About 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole

2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (PubChem CID 44589223) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
PubChem CID44589223
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESCc1cc(OC(F)(F)F)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIInChI=1S/C21H16F3N5OS/c1-13-12-14(30-21(22,23)24)2-3-17(13)28-9-5-15-18(4-7-25-19(15)28)29-10-6-16(27-29)20-26-8-11-31-20/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyFIUZUYYVNFIDRD-UHFFFAOYSA-N
XLogP5.29
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (CID 44589223) is 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is Cc1cc(OC(F)(F)F)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21.
What is the InChIKey of 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The InChIKey is FIUZUYYVNFIDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-13-12-14(30-21(22,23)24)2-3-17(13)28-9-5-15-18(4-7-25-19(15)28)29-10-6-16(27-29)20-26-8-11-31-20/h2-4,6-8,10-12H,5,9H2,1H3.
What are the key properties of 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole has a molecular weight of 443.45 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-methyl-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 44589223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).