4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol

C25H26F2N4O3 — CID 146304300

IUPAC4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCC(O)CC5)c4)cc23)c1F
InChIInChI=1S/C25H26F2N4O3/c1-33-21-9-22(34-2)24(27)20(23(21)26)8-15-11-29-25-19(15)7-14(10-28-25)16-12-30-31(13-16)17-3-5-18(32)6-4-17/h7,9-13,17-18,32H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyMVIXQCYDKGYBBJ-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.79
Rot. Bonds6

About 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol

4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 146304300) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID146304300
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCC(O)CC5)c4)cc23)c1F
InChIInChI=1S/C25H26F2N4O3/c1-33-21-9-22(34-2)24(27)20(23(21)26)8-15-11-29-25-19(15)7-14(10-28-25)16-12-30-31(13-16)17-3-5-18(32)6-4-17/h7,9-13,17-18,32H,3-6,8H2,1-2H3,(H,28,29)
InChIKeyMVIXQCYDKGYBBJ-UHFFFAOYSA-N
XLogP4.79
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol (CID 146304300) is 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCC(O)CC5)c4)cc23)c1F.
What is the InChIKey of 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is MVIXQCYDKGYBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-33-21-9-22(34-2)24(27)20(23(21)26)8-15-11-29-25-19(15)7-14(10-28-25)16-12-30-31(13-16)17-3-5-18(32)6-4-17/h7,9-13,17-18,32H,3-6,8H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 468.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 146304300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).