3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C27H29F2N5O3 — CID 146304285

IUPAC3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C6COC6)CC5)c4)cc23)c1F
InChIInChI=1S/C27H29F2N5O3/c1-35-23-9-24(36-2)26(29)22(25(23)28)8-17-11-31-27-21(17)7-16(10-30-27)18-12-32-34(13-18)19-3-5-33(6-4-19)20-14-37-15-20/h7,9-13,19-20H,3-6,8,14-15H2,1-2H3,(H,30,31)
InChIKeyOTKNRBDTMMNVLP-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.35
Rot. Bonds7

About 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146304285) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID146304285
Molecular FormulaC27H29F2N5O3
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Name3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C6COC6)CC5)c4)cc23)c1F
InChIInChI=1S/C27H29F2N5O3/c1-35-23-9-24(36-2)26(29)22(25(23)28)8-17-11-31-27-21(17)7-16(10-30-27)18-12-32-34(13-18)19-3-5-33(6-4-19)20-14-37-15-20/h7,9-13,19-20H,3-6,8,14-15H2,1-2H3,(H,30,31)
InChIKeyOTKNRBDTMMNVLP-UHFFFAOYSA-N
XLogP4.35
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 146304285) is 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(C6COC6)CC5)c4)cc23)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OTKNRBDTMMNVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-35-23-9-24(36-2)26(29)22(25(23)28)8-17-11-31-27-21(17)7-16(10-30-27)18-12-32-34(13-18)19-3-5-33(6-4-19)20-14-37-15-20/h7,9-13,19-20H,3-6,8,14-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 509.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146304285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).