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

C21H13F6N5S — CID 44589092

IUPAC2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N5S/c22-20(23,24)12-1-2-17(14(11-12)21(25,26)27)31-8-4-13-16(3-6-28-18(13)31)32-9-5-15(30-32)19-29-7-10-33-19/h1-3,5-7,9-11H,4,8H2
InChIKeyIFJJHWCRWCRRTG-UHFFFAOYSA-N
MW481.43 g/mol
LogP6.12
Rot. Bonds3

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

2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (PubChem CID 44589092) has the molecular formula C21H13F6N5S and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
PubChem CID44589092
Molecular FormulaC21H13F6N5S
Molecular Weight481.43 g/mol
Exact Mass481.08
IUPAC Name2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N5S/c22-20(23,24)12-1-2-17(14(11-12)21(25,26)27)31-8-4-13-16(3-6-28-18(13)31)32-9-5-15(30-32)19-29-7-10-33-19/h1-3,5-7,9-11H,4,8H2
InChIKeyIFJJHWCRWCRRTG-UHFFFAOYSA-N
XLogP6.12
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (CID 44589092) is 2-[1-[1-[2,4-bis(trifluoromethyl)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-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is FC(F)(F)c1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The InChIKey is IFJJHWCRWCRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5S/c22-20(23,24)12-1-2-17(14(11-12)21(25,26)27)31-8-4-13-16(3-6-28-18(13)31)32-9-5-15(30-32)19-29-7-10-33-19/h1-3,5-7,9-11H,4,8H2.
What are the key properties of 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole has a molecular weight of 481.43 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2,4-bis(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 44589092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).