(1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid

C16H18F3N5O2 — CID 86707968

IUPAC(1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)c1nc2ccn(C)c2cc1-c1ccnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5.C2HF3O2/c1-9(15)14-10(12-4-6-16-19(12)3)8-13-11(17-14)5-7-18(13)2;3-2(4,5)1(6)7/h4-9H,15H2,1-3H3;(H,6,7)/t9-;/m0./s1
InChIKeyYKLAYNCTSFRXSB-FVGYRXGTSA-N
MW369.35 g/mol
LogP2.63
Rot. Bonds2

About (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid

(1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 86707968) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID86707968
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name(1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)c1nc2ccn(C)c2cc1-c1ccnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5.C2HF3O2/c1-9(15)14-10(12-4-6-16-19(12)3)8-13-11(17-14)5-7-18(13)2;3-2(4,5)1(6)7/h4-9H,15H2,1-3H3;(H,6,7)/t9-;/m0./s1
InChIKeyYKLAYNCTSFRXSB-FVGYRXGTSA-N
XLogP2.63
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 86707968) is (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid is C[C@H](N)c1nc2ccn(C)c2cc1-c1ccnn1C.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is YKLAYNCTSFRXSB-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H17N5.C2HF3O2/c1-9(15)14-10(12-4-6-16-19(12)3)8-13-11(17-14)5-7-18(13)2;3-2(4,5)1(6)7/h4-9H,15H2,1-3H3;(H,6,7)/t9-;/m0./s1.
What are the key properties of (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid?
(1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 369.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86707968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).