N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C29H29F3N8O3 — CID 118061188

IUPACN-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-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(CCN(Cc4ccccc4)C3)C2=O)n1
InChIInChI=1S/C29H29F3N8O3/c1-38-15-21(35-25(41)22-16-43-26(36-22)20-7-10-33-23(13-20)34-17-29(30,31)32)24(37-38)40-12-9-28(27(40)42)8-11-39(18-28)14-19-5-3-2-4-6-19/h2-7,10,13,15-16H,8-9,11-12,14,17-18H2,1H3,(H,33,34)(H,35,41)
InChIKeyRQWKFCGOKJXJIC-UHFFFAOYSA-N
MW594.60 g/mol
LogP4.33
Rot. Bonds8

About N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 118061188) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID118061188
Molecular FormulaC29H29F3N8O3
Molecular Weight594.60 g/mol
Exact Mass594.23
IUPAC NameN-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-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(CCN(Cc4ccccc4)C3)C2=O)n1
InChIInChI=1S/C29H29F3N8O3/c1-38-15-21(35-25(41)22-16-43-26(36-22)20-7-10-33-23(13-20)34-17-29(30,31)32)24(37-38)40-12-9-28(27(40)42)8-11-39(18-28)14-19-5-3-2-4-6-19/h2-7,10,13,15-16H,8-9,11-12,14,17-18H2,1H3,(H,33,34)(H,35,41)
InChIKeyRQWKFCGOKJXJIC-UHFFFAOYSA-N
XLogP4.33
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 118061188) is N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-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(CCN(Cc4ccccc4)C3)C2=O)n1.
What is the InChIKey of N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RQWKFCGOKJXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c1-38-15-21(35-25(41)22-16-43-26(36-22)20-7-10-33-23(13-20)34-17-29(30,31)32)24(37-38)40-12-9-28(27(40)42)8-11-39(18-28)14-19-5-3-2-4-6-19/h2-7,10,13,15-16H,8-9,11-12,14,17-18H2,1H3,(H,33,34)(H,35,41).
What are the key properties of N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 594.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-benzyl-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118061188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).