9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole

C23H17F2N5O — CID 86302603

IUPAC9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole
SMILESFC(F)n1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21
InChIInChI=1S/C23H17F2N5O/c24-23(25)30-20-6-2-1-4-18(20)19-10-15(11-29-21(19)30)7-9-31-22-17(5-3-8-28-22)16-12-26-14-27-13-16/h1-6,8,10-14,23H,7,9H2
InChIKeyJFSHMCVQFGKMLC-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.06
Rot. Bonds6

About 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole

9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole (PubChem CID 86302603) has the molecular formula C23H17F2N5O and a molecular weight of 417.42 g/mol. Its IUPAC name is 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole
PubChem CID86302603
Molecular FormulaC23H17F2N5O
Molecular Weight417.42 g/mol
Exact Mass417.14
IUPAC Name9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole
SMILESFC(F)n1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21
InChIInChI=1S/C23H17F2N5O/c24-23(25)30-20-6-2-1-4-18(20)19-10-15(11-29-21(19)30)7-9-31-22-17(5-3-8-28-22)16-12-26-14-27-13-16/h1-6,8,10-14,23H,7,9H2
InChIKeyJFSHMCVQFGKMLC-UHFFFAOYSA-N
XLogP5.06
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole?
The IUPAC name of 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole (CID 86302603) is 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole?
The canonical SMILES for 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole is FC(F)n1c2ccccc2c2cc(CCOc3ncccc3-c3cncnc3)cnc21.
What is the InChIKey of 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole?
The InChIKey is JFSHMCVQFGKMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O/c24-23(25)30-20-6-2-1-4-18(20)19-10-15(11-29-21(19)30)7-9-31-22-17(5-3-8-28-22)16-12-26-14-27-13-16/h1-6,8,10-14,23H,7,9H2.
What are the key properties of 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole?
9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole has a molecular weight of 417.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole is sourced from PubChem (CID 86302603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).