N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide

C18H12F4N6O — CID 172804305

IUPACN-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)Nn2c(-c3cc(F)ccc3C(F)(F)F)cc3cccnc32)n1
InChIInChI=1S/C18H12F4N6O/c1-27-9-24-15(25-27)17(29)26-28-14(7-10-3-2-6-23-16(10)28)12-8-11(19)4-5-13(12)18(20,21)22/h2-9H,1H3,(H,26,29)
InChIKeyRHGCAXJYITYCPH-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.37
Rot. Bonds3

About N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide

N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 172804305) has the molecular formula C18H12F4N6O and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide
PubChem CID172804305
Molecular FormulaC18H12F4N6O
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC NameN-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)Nn2c(-c3cc(F)ccc3C(F)(F)F)cc3cccnc32)n1
InChIInChI=1S/C18H12F4N6O/c1-27-9-24-15(25-27)17(29)26-28-14(7-10-3-2-6-23-16(10)28)12-8-11(19)4-5-13(12)18(20,21)22/h2-9H,1H3,(H,26,29)
InChIKeyRHGCAXJYITYCPH-UHFFFAOYSA-N
XLogP3.37
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide (CID 172804305) is N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide is Cn1cnc(C(=O)Nn2c(-c3cc(F)ccc3C(F)(F)F)cc3cccnc32)n1.
What is the InChIKey of N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is RHGCAXJYITYCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6O/c1-27-9-24-15(25-27)17(29)26-28-14(7-10-3-2-6-23-16(10)28)12-8-11(19)4-5-13(12)18(20,21)22/h2-9H,1H3,(H,26,29).
What are the key properties of N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 172804305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).