[2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

C24H28F2N2O3 — CID 143713016

IUPAC[2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCc1ccc(COC2CCCC(C(O)c3c[nH]c4ncccc34)C2OCC(F)F)cc1
InChIInChI=1S/C24H28F2N2O3/c1-15-7-9-16(10-8-15)13-30-20-6-2-4-18(23(20)31-14-21(25)26)22(29)19-12-28-24-17(19)5-3-11-27-24/h3,5,7-12,18,20-23,29H,2,4,6,13-14H2,1H3,(H,27,28)
InChIKeyKSDMQONPSOPNPX-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.94
Rot. Bonds8

About [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol

[2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 143713016) has the molecular formula C24H28F2N2O3 and a molecular weight of 430.50 g/mol. Its IUPAC name is [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name[2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
PubChem CID143713016
Molecular FormulaC24H28F2N2O3
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name[2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
SMILESCc1ccc(COC2CCCC(C(O)c3c[nH]c4ncccc34)C2OCC(F)F)cc1
InChIInChI=1S/C24H28F2N2O3/c1-15-7-9-16(10-8-15)13-30-20-6-2-4-18(23(20)31-14-21(25)26)22(29)19-12-28-24-17(19)5-3-11-27-24/h3,5,7-12,18,20-23,29H,2,4,6,13-14H2,1H3,(H,27,28)
InChIKeyKSDMQONPSOPNPX-UHFFFAOYSA-N
XLogP4.94
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol (CID 143713016) is [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is Cc1ccc(COC2CCCC(C(O)c3c[nH]c4ncccc34)C2OCC(F)F)cc1.
What is the InChIKey of [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is KSDMQONPSOPNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O3/c1-15-7-9-16(10-8-15)13-30-20-6-2-4-18(23(20)31-14-21(25)26)22(29)19-12-28-24-17(19)5-3-11-27-24/h3,5,7-12,18,20-23,29H,2,4,6,13-14H2,1H3,(H,27,28).
What are the key properties of [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol?
[2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 430.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethoxy)-3-[(4-methylphenyl)methoxy]cyclohexyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 143713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).