[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone

C25H30F3N3O3 — CID 66546241

IUPAC[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccccn2)O3)cc1F
InChIInChI=1S/C25H30F3N3O3/c1-17(2)33-21-7-6-18(13-19(21)26)24(32)31-11-8-25(9-12-31)16-30(15-23(27)28)14-22(34-25)20-5-3-4-10-29-20/h3-7,10,13,17,22-23H,8-9,11-12,14-16H2,1-2H3
InChIKeyUSPVJVJCZDAVRZ-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.32
Rot. Bonds6

About [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone

[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone (PubChem CID 66546241) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
PubChem CID66546241
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccccn2)O3)cc1F
InChIInChI=1S/C25H30F3N3O3/c1-17(2)33-21-7-6-18(13-19(21)26)24(32)31-11-8-25(9-12-31)16-30(15-23(27)28)14-22(34-25)20-5-3-4-10-29-20/h3-7,10,13,17,22-23H,8-9,11-12,14-16H2,1-2H3
InChIKeyUSPVJVJCZDAVRZ-UHFFFAOYSA-N
XLogP4.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone (CID 66546241) is [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)F)CC(c2ccccn2)O3)cc1F.
What is the InChIKey of [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone?
The InChIKey is USPVJVJCZDAVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-17(2)33-21-7-6-18(13-19(21)26)24(32)31-11-8-25(9-12-31)16-30(15-23(27)28)14-22(34-25)20-5-3-4-10-29-20/h3-7,10,13,17,22-23H,8-9,11-12,14-16H2,1-2H3.
What are the key properties of [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone?
[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone has a molecular weight of 477.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 66546241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).