4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide

C20H16F3N5O2 — CID 90241318

IUPAC4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccccc4OC(F)(F)F)cc3c2)c1C
InChIInChI=1S/C20H16F3N5O2/c1-10-11(2)27-28-17(10)19(29)25-13-7-12-8-15(26-18(12)24-9-13)14-5-3-4-6-16(14)30-20(21,22)23/h3-9H,1-2H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyUPJIESRCYLOTRD-UHFFFAOYSA-N
MW415.38 g/mol
LogP4.72
Rot. Bonds4

About 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide

4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide (PubChem CID 90241318) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
PubChem CID90241318
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccccc4OC(F)(F)F)cc3c2)c1C
InChIInChI=1S/C20H16F3N5O2/c1-10-11(2)27-28-17(10)19(29)25-13-7-12-8-15(26-18(12)24-9-13)14-5-3-4-6-16(14)30-20(21,22)23/h3-9H,1-2H3,(H,24,26)(H,25,29)(H,27,28)
InChIKeyUPJIESRCYLOTRD-UHFFFAOYSA-N
XLogP4.72
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide (CID 90241318) is 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccccc4OC(F)(F)F)cc3c2)c1C.
What is the InChIKey of 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is UPJIESRCYLOTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c1-10-11(2)27-28-17(10)19(29)25-13-7-12-8-15(26-18(12)24-9-13)14-5-3-4-6-16(14)30-20(21,22)23/h3-9H,1-2H3,(H,24,26)(H,25,29)(H,27,28).
What are the key properties of 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide?
4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 415.38 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90241318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).