6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol

C16H16F4N6O2 — CID 137047499

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1COCC[C@H]1Nc1nc(-n2cnc(C(F)(F)F)c2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C16H16F4N6O2/c17-12-7-3-22-15(27)11(7)14(26-4-10(23-6-26)16(18,19)20)25-13(12)24-9-1-2-28-5-8(9)21/h3-4,6,8-9,22,24,27H,1-2,5,21H2/t8-,9+/m0/s1
InChIKeyVLYXBPOHKDNNAC-DTWKUNHWSA-N
MW400.34 g/mol
LogP2.14
Rot. Bonds3

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137047499) has the molecular formula C16H16F4N6O2 and a molecular weight of 400.34 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol
PubChem CID137047499
Molecular FormulaC16H16F4N6O2
Molecular Weight400.34 g/mol
Exact Mass400.13
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol
SMILESN[C@H]1COCC[C@H]1Nc1nc(-n2cnc(C(F)(F)F)c2)c2c(O)[nH]cc2c1F
InChIInChI=1S/C16H16F4N6O2/c17-12-7-3-22-15(27)11(7)14(26-4-10(23-6-26)16(18,19)20)25-13(12)24-9-1-2-28-5-8(9)21/h3-4,6,8-9,22,24,27H,1-2,5,21H2/t8-,9+/m0/s1
InChIKeyVLYXBPOHKDNNAC-DTWKUNHWSA-N
XLogP2.14
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-4-[(6-morpholin-4-yl-3-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137030175
2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137036899
2-(2,6-difluorophenyl)-4-[[6-[2-(ethylamino)-2-hydroxyethyl]-3-pyridinyl]amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137046217
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-imidazo[1,2-a]pyridin-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137052476
2-(2-fluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137053516
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137059270
6-[2-(6-Fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]-4-morpholin-4-ylpyrrolo[3,4-b]pyridin-5-ol
CID 137069353
2-(2,6-difluorophenyl)-4-[[5-[hydroxy-(2,2,2-trifluoroethylamino)methyl]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137079134
6-[[(2R)-2-amino-3-methoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137093557
2-(2,6-difluorophenyl)-3-fluoro-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
CID 137100562
6-[[(2R)-2-amino-3-ethoxypropyl]amino]-7-fluoro-4-(3-methylanilino)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137128302
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylimidazol-1-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137131592

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol (CID 137047499) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-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-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol is N[C@H]1COCC[C@H]1Nc1nc(-n2cnc(C(F)(F)F)c2)c2c(O)[nH]cc2c1F.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is VLYXBPOHKDNNAC-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H16F4N6O2/c17-12-7-3-22-15(27)11(7)14(26-4-10(23-6-26)16(18,19)20)25-13(12)24-9-1-2-28-5-8(9)21/h3-4,6,8-9,22,24,27H,1-2,5,21H2/t8-,9+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 400.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-[4-(trifluoromethyl)imidazol-1-yl]-2H-pyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137047499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).