6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol

C17H19FN4OS — CID 137030211

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2ccsc2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C17H19FN4OS/c18-14-10-7-20-17(23)13(10)15(9-5-6-24-8-9)22-16(14)21-12-4-2-1-3-11(12)19/h5-8,11-12,20-21,23H,1-4,19H2/t11-,12+/m0/s1
InChIKeyBLWGVDTYENUHNY-NWDGAFQWSA-N
MW346.43 g/mol
LogP3.82
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137030211) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137030211
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2ccsc2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C17H19FN4OS/c18-14-10-7-20-17(23)13(10)15(9-5-6-24-8-9)22-16(14)21-12-4-2-1-3-11(12)19/h5-8,11-12,20-21,23H,1-4,19H2/t11-,12+/m0/s1
InChIKeyBLWGVDTYENUHNY-NWDGAFQWSA-N
XLogP3.82
TPSA86.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol
CID 89897171
2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 90221041
2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 90226124
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-[[(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
(2R)-2-[[7-fluoro-3-hydroxy-4-(1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137037299
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-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-ethylpyrazol-4-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061235
6-[[(2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061269

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137030211) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol is N[C@H]1CCCC[C@H]1Nc1nc(-c2ccsc2)c2c(O)[nH]cc2c1F.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is BLWGVDTYENUHNY-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H19FN4OS/c18-14-10-7-20-17(23)13(10)15(9-5-6-24-8-9)22-16(14)21-12-4-2-1-3-11(12)19/h5-8,11-12,20-21,23H,1-4,19H2/t11-,12+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 346.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137030211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).