N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C16H22F4N4O5S — CID 155843351

IUPACN-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O3S.C2HF3O2/c1-23(20,21)18-12-10-22-7-4-14(12)2-5-19(6-3-14)13-16-8-11(15)9-17-13;3-2(4,5)1(6)7/h8-9,12,18H,2-7,10H2,1H3;(H,6,7)
InChIKeyTYHJOFKEVVPWTE-UHFFFAOYSA-N
MW458.43 g/mol
LogP1.17
Rot. Bonds3

About N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155843351) has the molecular formula C16H22F4N4O5S and a molecular weight of 458.43 g/mol. Its IUPAC name is N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155843351
Molecular FormulaC16H22F4N4O5S
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC NameN-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC1COCCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O3S.C2HF3O2/c1-23(20,21)18-12-10-22-7-4-14(12)2-5-19(6-3-14)13-16-8-11(15)9-17-13;3-2(4,5)1(6)7/h8-9,12,18H,2-7,10H2,1H3;(H,6,7)
InChIKeyTYHJOFKEVVPWTE-UHFFFAOYSA-N
XLogP1.17
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5S)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97483401
N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 97483403
N-[(5S)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]ethanesulfonamide
CID 97483405
N-[(5R)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]ethanesulfonamide
CID 97483406
N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
CID 131662079
N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]ethanesulfonamide
CID 133137060
4-(5-Fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155824550
N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155827440
N-[[(1S,3aR,7aR)-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155827582
N-[(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155828181
8-(5-Fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828450
9-Ethylsulfonyl-4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155829094

Frequently Asked Questions

What is the IUPAC name of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155843351) is N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC1COCCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is TYHJOFKEVVPWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3S.C2HF3O2/c1-23(20,21)18-12-10-22-7-4-14(12)2-5-19(6-3-14)13-16-8-11(15)9-17-13;3-2(4,5)1(6)7/h8-9,12,18H,2-7,10H2,1H3;(H,6,7).
What are the key properties of N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.43 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).