6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol

C16H17FN4O2S — CID 137071449

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2ccsc2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C16H17FN4O2S/c17-13-9-5-19-16(22)12(9)14(8-2-4-24-7-8)21-15(13)20-11-1-3-23-6-10(11)18/h2,4-5,7,10-11,19-20,22H,1,3,6,18H2/t10-,11+/m0/s1
InChIKeyYRVCPPBOGPYXFY-WDEREUQCSA-N
MW348.40 g/mol
LogP2.66
Rot. Bonds3

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137071449) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137071449
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2ccsc2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C16H17FN4O2S/c17-13-9-5-19-16(22)12(9)14(8-2-4-24-7-8)21-15(13)20-11-1-3-23-6-10(11)18/h2,4-5,7,10-11,19-20,22H,1,3,6,18H2/t10-,11+/m0/s1
InChIKeyYRVCPPBOGPYXFY-WDEREUQCSA-N
XLogP2.66
TPSA96.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-6-[5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 90226162
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-fluoro-1-benzothiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 136598419
(2R)-2-[(7-fluoro-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
CID 137029979
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030211
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137032137
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137043153
(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137045347
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methyl-1,2-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061222
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137085470
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137092636
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137099570
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137120042

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137071449) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol is N[C@H]1COCC[C@H]1Nc1nc(-c2ccsc2)c2c(O)[nH]cc2c1F.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is YRVCPPBOGPYXFY-WDEREUQCSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-13-9-5-19-16(22)12(9)14(8-2-4-24-7-8)21-15(13)20-11-1-3-23-6-10(11)18/h2,4-5,7,10-11,19-20,22H,1,3,6,18H2/t10-,11+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 348.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137071449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).