2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane

C19H19F3N6O3S — CID 139344553

IUPAC2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane
SMILESCS(=O)(=O)N1CC2(CN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)CCO2)C1
InChIInChI=1S/C19H19F3N6O3S/c1-32(29,30)27-11-18(12-27)10-26(6-7-31-18)16-4-5-23-17(25-16)14-8-24-15-3-2-13(9-28(14)15)19(20,21)22/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyGRDKDLIRFIJZEY-UHFFFAOYSA-N
MW468.46 g/mol
LogP1.66
Rot. Bonds3

About 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane

2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane (PubChem CID 139344553) has the molecular formula C19H19F3N6O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane
PubChem CID139344553
Molecular FormulaC19H19F3N6O3S
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC Name2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane
SMILESCS(=O)(=O)N1CC2(CN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)CCO2)C1
InChIInChI=1S/C19H19F3N6O3S/c1-32(29,30)27-11-18(12-27)10-26(6-7-31-18)16-4-5-23-17(25-16)14-8-24-15-3-2-13(9-28(14)15)19(20,21)22/h2-5,8-9H,6-7,10-12H2,1H3
InChIKeyGRDKDLIRFIJZEY-UHFFFAOYSA-N
XLogP1.66
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane?
The IUPAC name of 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane (CID 139344553) is 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane.
What is the SMILES notation for 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane?
The canonical SMILES for 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane is CS(=O)(=O)N1CC2(CN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)CCO2)C1.
What is the InChIKey of 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane?
The InChIKey is GRDKDLIRFIJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3S/c1-32(29,30)27-11-18(12-27)10-26(6-7-31-18)16-4-5-23-17(25-16)14-8-24-15-3-2-13(9-28(14)15)19(20,21)22/h2-5,8-9H,6-7,10-12H2,1H3.
What are the key properties of 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane?
2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane has a molecular weight of 468.46 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane is sourced from PubChem (CID 139344553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).