5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C18H16F3N7 — CID 171551317

IUPAC5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC1=Nc2ccc(-c3c(F)cn4nc(N)nc(N)c34)nc2C12CC2CC(F)F
InChIInChI=1S/C18H16F3N7/c1-7-18(5-8(18)4-12(20)21)15-11(24-7)3-2-10(25-15)13-9(19)6-28-14(13)16(22)26-17(23)27-28/h2-3,6,8,12H,4-5H2,1H3,(H4,22,23,26,27)
InChIKeyGBHINCLJOOZWFK-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.11
Rot. Bonds3

About 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551317) has the molecular formula C18H16F3N7 and a molecular weight of 387.37 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551317
Molecular FormulaC18H16F3N7
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Name5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC1=Nc2ccc(-c3c(F)cn4nc(N)nc(N)c34)nc2C12CC2CC(F)F
InChIInChI=1S/C18H16F3N7/c1-7-18(5-8(18)4-12(20)21)15-11(24-7)3-2-10(25-15)13-9(19)6-28-14(13)16(22)26-17(23)27-28/h2-3,6,8,12H,4-5H2,1H3,(H4,22,23,26,27)
InChIKeyGBHINCLJOOZWFK-UHFFFAOYSA-N
XLogP3.11
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551317) is 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CC1=Nc2ccc(-c3c(F)cn4nc(N)nc(N)c34)nc2C12CC2CC(F)F.
What is the InChIKey of 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is GBHINCLJOOZWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7/c1-7-18(5-8(18)4-12(20)21)15-11(24-7)3-2-10(25-15)13-9(19)6-28-14(13)16(22)26-17(23)27-28/h2-3,6,8,12H,4-5H2,1H3,(H4,22,23,26,27).
What are the key properties of 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 387.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).