5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone

C25H23N5O4 — CID 155268949

IUPAC5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone
SMILESCOc1ccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccnc4C3)n(C)n2)cc1
InChIInChI=1S/C25H23N5O4/c1-29-23(12-19(28-29)15-5-7-18(34-2)8-6-15)27-20-10-17(31)11-22(32)24(20)25(33)30-13-16-4-3-9-26-21(16)14-30/h3-12,27,31-32H,13-14H2,1-2H3
InChIKeyFAGQTXPNVVMCMH-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.80
Rot. Bonds5

About 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone

5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone (PubChem CID 155268949) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone
PubChem CID155268949
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone
SMILESCOc1ccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccnc4C3)n(C)n2)cc1
InChIInChI=1S/C25H23N5O4/c1-29-23(12-19(28-29)15-5-7-18(34-2)8-6-15)27-20-10-17(31)11-22(32)24(20)25(33)30-13-16-4-3-9-26-21(16)14-30/h3-12,27,31-32H,13-14H2,1-2H3
InChIKeyFAGQTXPNVVMCMH-UHFFFAOYSA-N
XLogP3.80
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone?
The IUPAC name of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone (CID 155268949) is 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone.
What is the SMILES notation for 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone?
The canonical SMILES for 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone is COc1ccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccnc4C3)n(C)n2)cc1.
What is the InChIKey of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone?
The InChIKey is FAGQTXPNVVMCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-29-23(12-19(28-29)15-5-7-18(34-2)8-6-15)27-20-10-17(31)11-22(32)24(20)25(33)30-13-16-4-3-9-26-21(16)14-30/h3-12,27,31-32H,13-14H2,1-2H3.
What are the key properties of 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone?
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone has a molecular weight of 457.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2,4-dihydroxy-6-[[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]amino]phenyl]methanone is sourced from PubChem (CID 155268949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).