6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol

C28H29FN6O4 — CID 137108394

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(-c4cnn5ccccc45)c3c2O)c(CO)c1
InChIInChI=1S/C28H29FN6O4/c1-38-18-6-5-16(17(10-18)14-36)12-34-13-20-24(28(34)37)26(19-11-31-35-8-3-2-4-23(19)35)33-27(25(20)29)32-22-7-9-39-15-21(22)30/h2-6,8,10-11,13,21-22,32,36-37H,7,9,12,14-15,30H2,1H3/t21-,22+/m0/s1
InChIKeyKFJMTEXQFRHEQG-FCHUYYIVSA-N
MW532.58 g/mol
LogP3.27
Rot. Bonds7

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol (PubChem CID 137108394) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol
PubChem CID137108394
Molecular FormulaC28H29FN6O4
Molecular Weight532.58 g/mol
Exact Mass532.22
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol
SMILESCOc1ccc(Cn2cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(-c4cnn5ccccc45)c3c2O)c(CO)c1
InChIInChI=1S/C28H29FN6O4/c1-38-18-6-5-16(17(10-18)14-36)12-34-13-20-24(28(34)37)26(19-11-31-35-8-3-2-4-23(19)35)33-27(25(20)29)32-22-7-9-39-15-21(22)30/h2-6,8,10-11,13,21-22,32,36-37H,7,9,12,14-15,30H2,1H3/t21-,22+/m0/s1
InChIKeyKFJMTEXQFRHEQG-FCHUYYIVSA-N
XLogP3.27
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol with MolForge

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Related Compounds

(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
CID 121428526
6-(2-Fluoro-6-methoxyphenyl)-1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridine
CID 162644299
1-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N-methylpiperidin-4-amine
CID 162644720
4-[6-[6-(2-Fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]morpholine
CID 162648867
(3S)-1-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 162661880
US10266548, Example 8-4
CID 89487463
2-[4-[2-Amino-3-[1-[3-methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]ethyl]imidazo[4,5-b]pyridin-6-yl]pyrazol-1-yl]ethanol
CID 118114045
US10577367, Example 443
CID 118670705
1-(6-Bromopyridin-2-yl)-2-fluorobutan-1-one
CID 118670707
US9580437, Example 7
CID 121412473
US9580437, Example 234
CID 121432920
US10144734, Example 45
CID 134434826

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol (CID 137108394) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol is COc1ccc(Cn2cc3c(F)c(N[C@@H]4CCOC[C@@H]4N)nc(-c4cnn5ccccc45)c3c2O)c(CO)c1.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol?
The InChIKey is KFJMTEXQFRHEQG-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-38-18-6-5-16(17(10-18)14-36)12-34-13-20-24(28(34)37)26(19-11-31-35-8-3-2-4-23(19)35)33-27(25(20)29)32-22-7-9-39-15-21(22)30/h2-6,8,10-11,13,21-22,32,36-37H,7,9,12,14-15,30H2,1H3/t21-,22+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol has a molecular weight of 532.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrrolo[3,4-c]pyridin-3-ol is sourced from PubChem (CID 137108394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).