1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea

C21H27F3N6O3S — CID 66860756

IUPAC1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea
SMILESCc1nn(C)c(-n2ccc3cc(C(F)(F)F)cnc32)c1CCS(=O)(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C21H27F3N6O3S/c1-13(2)5-8-25-20(31)28-34(32,33)10-7-17-14(3)27-29(4)19(17)30-9-6-15-11-16(21(22,23)24)12-26-18(15)30/h6,9,11-13H,5,7-8,10H2,1-4H3,(H2,25,28,31)
InChIKeyWXXHYZFCAKRCIV-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.30
Rot. Bonds8

About 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea

1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea (PubChem CID 66860756) has the molecular formula C21H27F3N6O3S and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea
PubChem CID66860756
Molecular FormulaC21H27F3N6O3S
Molecular Weight500.55 g/mol
Exact Mass500.18
IUPAC Name1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea
SMILESCc1nn(C)c(-n2ccc3cc(C(F)(F)F)cnc32)c1CCS(=O)(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C21H27F3N6O3S/c1-13(2)5-8-25-20(31)28-34(32,33)10-7-17-14(3)27-29(4)19(17)30-9-6-15-11-16(21(22,23)24)12-26-18(15)30/h6,9,11-13H,5,7-8,10H2,1-4H3,(H2,25,28,31)
InChIKeyWXXHYZFCAKRCIV-UHFFFAOYSA-N
XLogP3.30
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea (CID 66860756) is 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea is Cc1nn(C)c(-n2ccc3cc(C(F)(F)F)cnc32)c1CCS(=O)(=O)NC(=O)NCCC(C)C.
What is the InChIKey of 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea?
The InChIKey is WXXHYZFCAKRCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O3S/c1-13(2)5-8-25-20(31)28-34(32,33)10-7-17-14(3)27-29(4)19(17)30-9-6-15-11-16(21(22,23)24)12-26-18(15)30/h6,9,11-13H,5,7-8,10H2,1-4H3,(H2,25,28,31).
What are the key properties of 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea?
1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea has a molecular weight of 500.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 66860756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).