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

C26H29F2N5O3 — CID 146304296

IUPAC2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(CCO)CC5)c4)cc23)c1F
InChIInChI=1S/C26H29F2N5O3/c1-35-22-11-23(36-2)25(28)21(24(22)27)10-17-13-30-26-20(17)9-16(12-29-26)18-14-31-33(15-18)19-3-5-32(6-4-19)7-8-34/h9,11-15,19,34H,3-8,10H2,1-2H3,(H,29,30)
InChIKeyGENDJAYSHYZIOW-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.94
Rot. Bonds8

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

2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol (PubChem CID 146304296) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol
PubChem CID146304296
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(CCO)CC5)c4)cc23)c1F
InChIInChI=1S/C26H29F2N5O3/c1-35-22-11-23(36-2)25(28)21(24(22)27)10-17-13-30-26-20(17)9-16(12-29-26)18-14-31-33(15-18)19-3-5-32(6-4-19)7-8-34/h9,11-15,19,34H,3-8,10H2,1-2H3,(H,29,30)
InChIKeyGENDJAYSHYZIOW-UHFFFAOYSA-N
XLogP3.94
TPSA88.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol (CID 146304296) is 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CCN(CCO)CC5)c4)cc23)c1F.
What is the InChIKey of 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol?
The InChIKey is GENDJAYSHYZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-35-22-11-23(36-2)25(28)21(24(22)27)10-17-13-30-26-20(17)9-16(12-29-26)18-14-31-33(15-18)19-3-5-32(6-4-19)7-8-34/h9,11-15,19,34H,3-8,10H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol?
2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol has a molecular weight of 497.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 146304296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).