4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

C33H32F4N6O3 — CID 137099175

IUPAC4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(CC(F)F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C33H32F4N6O3/c1-45-22-8-6-20(28(14-22)46-2)17-43-18-27-32(33(43)44)26(15-25(39-27)31-23(34)4-3-5-24(31)35)40-30-9-7-21(16-38-30)42-12-10-41(11-13-42)19-29(36)37/h3-9,14-16,18,29,44H,10-13,17,19H2,1-2H3,(H,38,40)
InChIKeyWECRFAHHKPBCBY-UHFFFAOYSA-N
MW636.65 g/mol
LogP6.28
Rot. Bonds10

About 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol

4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137099175) has the molecular formula C33H32F4N6O3 and a molecular weight of 636.65 g/mol. Its IUPAC name is 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137099175
Molecular FormulaC33H32F4N6O3
Molecular Weight636.65 g/mol
Exact Mass636.25
IUPAC Name4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(CC(F)F)CC5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C33H32F4N6O3/c1-45-22-8-6-20(28(14-22)46-2)17-43-18-27-32(33(43)44)26(15-25(39-27)31-23(34)4-3-5-24(31)35)40-30-9-7-21(16-38-30)42-12-10-41(11-13-42)19-29(36)37/h3-9,14-16,18,29,44H,10-13,17,19H2,1-2H3,(H,38,40)
InChIKeyWECRFAHHKPBCBY-UHFFFAOYSA-N
XLogP6.28
TPSA87.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol with MolForge

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Related Compounds

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US11420970, Example 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
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N-benzyl-7-(4-cyclopentylpiperazin-1-yl)-2-(2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-amine
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CID 168276718
2-[7-(4-Cyclopentylpiperazin-1-yl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenol
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1-[4-[3-Fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]-3-propan-2-ylimidazo[1,5-a]pyrazin-8-amine
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol (CID 137099175) is 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCN(CC(F)F)CC5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is WECRFAHHKPBCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N6O3/c1-45-22-8-6-20(28(14-22)46-2)17-43-18-27-32(33(43)44)26(15-25(39-27)31-23(34)4-3-5-24(31)35)40-30-9-7-21(16-38-30)42-12-10-41(11-13-42)19-29(36)37/h3-9,14-16,18,29,44H,10-13,17,19H2,1-2H3,(H,38,40).
What are the key properties of 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol?
4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 636.65 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137099175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).