3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine

C22H29FN4O — CID 58702905

IUPAC3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
SMILESCNc1nc(C(C)C)ccc1-c1nc2c(C)cn([C@H](CF)COC)c2cc1C
InChIInChI=1S/C22H29FN4O/c1-13(2)18-8-7-17(22(24-5)25-18)20-14(3)9-19-21(26-20)15(4)11-27(19)16(10-23)12-28-6/h7-9,11,13,16H,10,12H2,1-6H3,(H,24,25)/t16-/m1/s1
InChIKeyGHFPTCVANVGFRG-MRXNPFEDSA-N
MW384.50 g/mol
LogP5.04
Rot. Bonds7

About 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine

3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine (PubChem CID 58702905) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
PubChem CID58702905
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
SMILESCNc1nc(C(C)C)ccc1-c1nc2c(C)cn([C@H](CF)COC)c2cc1C
InChIInChI=1S/C22H29FN4O/c1-13(2)18-8-7-17(22(24-5)25-18)20-14(3)9-19-21(26-20)15(4)11-27(19)16(10-23)12-28-6/h7-9,11,13,16H,10,12H2,1-6H3,(H,24,25)/t16-/m1/s1
InChIKeyGHFPTCVANVGFRG-MRXNPFEDSA-N
XLogP5.04
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
The IUPAC name of 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine (CID 58702905) is 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine.
What is the SMILES notation for 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
The canonical SMILES for 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine is CNc1nc(C(C)C)ccc1-c1nc2c(C)cn([C@H](CF)COC)c2cc1C.
What is the InChIKey of 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
The InChIKey is GHFPTCVANVGFRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-13(2)18-8-7-17(22(24-5)25-18)20-14(3)9-19-21(26-20)15(4)11-27(19)16(10-23)12-28-6/h7-9,11,13,16H,10,12H2,1-6H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine has a molecular weight of 384.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 58702905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).