10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C17H23F3N4O5S — CID 155832616

IUPAC10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,13-2-3-13)19-8-9-22-12-15(11-19)4-7-18(10-15)14-16-5-1-6-17-14;3-2(4,5)1(6)7/h1,5-6,13H,2-4,7-12H2;(H,6,7)
InChIKeyZBMSJFCQQQKUNZ-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.13
Rot. Bonds3

About 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155832616) has the molecular formula C17H23F3N4O5S and a molecular weight of 452.46 g/mol. Its IUPAC name is 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155832616
Molecular FormulaC17H23F3N4O5S
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC Name10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,13-2-3-13)19-8-9-22-12-15(11-19)4-7-18(10-15)14-16-5-1-6-17-14;3-2(4,5)1(6)7/h1,5-6,13H,2-4,7-12H2;(H,6,7)
InChIKeyZBMSJFCQQQKUNZ-UHFFFAOYSA-N
XLogP1.13
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Ethoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743211
8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118744054
2-Cyclopropylsulfonyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744482
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
10-(Cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746974
Morpholin-4-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827827
2-(Oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829197
2-(2-Methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833415
(4aR,7aS)-6-cyclopropylsulfonyl-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155837627
ethyl (3aR,8aR)-5-cyclopropylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155838187

Frequently Asked Questions

What is the IUPAC name of 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155832616) is 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(C1CC1)N1CCOCC2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is ZBMSJFCQQQKUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.C2HF3O2/c20-23(21,13-2-3-13)19-8-9-22-12-15(11-19)4-7-18(10-15)14-16-5-1-6-17-14;3-2(4,5)1(6)7/h1,5-6,13H,2-4,7-12H2;(H,6,7).
What are the key properties of 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 452.46 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclopropylsulfonyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).