[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone

C25H27F2N3O2 — CID 122581199

IUPAC[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone
SMILESO=C(c1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)cn12)C1CCCC(O)CC1
InChIInChI=1S/C25H27F2N3O2/c26-17-7-10-21(27)20(13-17)22-5-2-12-29(22)18-8-11-24-28-14-23(30(24)15-18)25(32)16-3-1-4-19(31)9-6-16/h7-8,10-11,13-16,19,22,31H,1-6,9,12H2/t16?,19?,22-/m1/s1
InChIKeyGNXWMPBBMOYPTD-ORWMALAUSA-N
MW439.51 g/mol
LogP5.08
Rot. Bonds4

About [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone

[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone (PubChem CID 122581199) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone.

Molecular Properties

Compound Name[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone
PubChem CID122581199
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone
SMILESO=C(c1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)cn12)C1CCCC(O)CC1
InChIInChI=1S/C25H27F2N3O2/c26-17-7-10-21(27)20(13-17)22-5-2-12-29(22)18-8-11-24-28-14-23(30(24)15-18)25(32)16-3-1-4-19(31)9-6-16/h7-8,10-11,13-16,19,22,31H,1-6,9,12H2/t16?,19?,22-/m1/s1
InChIKeyGNXWMPBBMOYPTD-ORWMALAUSA-N
XLogP5.08
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone?
The IUPAC name of [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone (CID 122581199) is [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone.
What is the SMILES notation for [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone?
The canonical SMILES for [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone is O=C(c1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)cn12)C1CCCC(O)CC1.
What is the InChIKey of [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone?
The InChIKey is GNXWMPBBMOYPTD-ORWMALAUSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c26-17-7-10-21(27)20(13-17)22-5-2-12-29(22)18-8-11-24-28-14-23(30(24)15-18)25(32)16-3-1-4-19(31)9-6-16/h7-8,10-11,13-16,19,22,31H,1-6,9,12H2/t16?,19?,22-/m1/s1.
What are the key properties of [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone?
[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone has a molecular weight of 439.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-(4-hydroxycycloheptyl)methanone is sourced from PubChem (CID 122581199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).