2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole

C21H17F2N5OS — CID 44589302

IUPAC2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESCOc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)F)c1
InChIInChI=1S/C21H17F2N5OS/c1-29-13-2-3-17(15(12-13)19(22)23)27-9-5-14-18(4-7-24-20(14)27)28-10-6-16(26-28)21-25-8-11-30-21/h2-4,6-8,10-12,19H,5,9H2,1H3
InChIKeyZBVHAUOJYMRZHW-UHFFFAOYSA-N
MW425.46 g/mol
LogP5.03
Rot. Bonds5

About 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole

2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (PubChem CID 44589302) has the molecular formula C21H17F2N5OS and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
PubChem CID44589302
Molecular FormulaC21H17F2N5OS
Molecular Weight425.46 g/mol
Exact Mass425.11
IUPAC Name2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESCOc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)F)c1
InChIInChI=1S/C21H17F2N5OS/c1-29-13-2-3-17(15(12-13)19(22)23)27-9-5-14-18(4-7-24-20(14)27)28-10-6-16(26-28)21-25-8-11-30-21/h2-4,6-8,10-12,19H,5,9H2,1H3
InChIKeyZBVHAUOJYMRZHW-UHFFFAOYSA-N
XLogP5.03
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.46
LogP ≤ 55.03
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-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (CID 44589302) is 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-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-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)F)c1.
What is the InChIKey of 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The InChIKey is ZBVHAUOJYMRZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5OS/c1-29-13-2-3-17(15(12-13)19(22)23)27-9-5-14-18(4-7-24-20(14)27)28-10-6-16(26-28)21-25-8-11-30-21/h2-4,6-8,10-12,19H,5,9H2,1H3.
What are the key properties of 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole has a molecular weight of 425.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-(difluoromethyl)-4-methoxyphenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 44589302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).