N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C23H25F3N8O3 — CID 118061063

IUPACN-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CCC3(CCNCC3)C2=O)n1
InChIInChI=1S/C23H25F3N8O3/c1-33-11-15(18(32-33)34-9-5-22(21(34)36)3-7-27-8-4-22)30-19(35)16-12-37-20(31-16)14-2-6-28-17(10-14)29-13-23(24,25)26/h2,6,10-12,27H,3-5,7-9,13H2,1H3,(H,28,29)(H,30,35)
InChIKeyUKOBWEPZYIHPTF-UHFFFAOYSA-N
MW518.50 g/mol
LogP2.80
Rot. Bonds6

About N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 118061063) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID118061063
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC NameN-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CCC3(CCNCC3)C2=O)n1
InChIInChI=1S/C23H25F3N8O3/c1-33-11-15(18(32-33)34-9-5-22(21(34)36)3-7-27-8-4-22)30-19(35)16-12-37-20(31-16)14-2-6-28-17(10-14)29-13-23(24,25)26/h2,6,10-12,27H,3-5,7-9,13H2,1H3,(H,28,29)(H,30,35)
InChIKeyUKOBWEPZYIHPTF-UHFFFAOYSA-N
XLogP2.80
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 118061063) is N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CCC3(CCNCC3)C2=O)n1.
What is the InChIKey of N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is UKOBWEPZYIHPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c1-33-11-15(18(32-33)34-9-5-22(21(34)36)3-7-27-8-4-22)30-19(35)16-12-37-20(31-16)14-2-6-28-17(10-14)29-13-23(24,25)26/h2,6,10-12,27H,3-5,7-9,13H2,1H3,(H,28,29)(H,30,35).
What are the key properties of N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-(1-oxo-2,8-diazaspiro[4.5]decan-2-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118061063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).