N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

C29H38F3N7O4S — CID 135332089

IUPACN-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCC4(C3)CN(S(C)(=O)=O)C4)CC2)n1
InChIInChI=1S/C29H38F3N7O4S/c1-21(40)33-25-6-12-39(34-25)26(41)35-14-9-28(10-15-35)7-3-11-37(28)17-22-4-5-23(29(30,31)32)16-24(22)36-13-8-27(18-36)19-38(20-27)44(2,42)43/h4-6,12,16H,3,7-11,13-15,17-20H2,1-2H3,(H,33,34,40)
InChIKeyDAULLTGSKGEESD-UHFFFAOYSA-N
MW637.73 g/mol
LogP3.43
Rot. Bonds5

About N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide

N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332089) has the molecular formula C29H38F3N7O4S and a molecular weight of 637.73 g/mol. Its IUPAC name is N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332089
Molecular FormulaC29H38F3N7O4S
Molecular Weight637.73 g/mol
Exact Mass637.27
IUPAC NameN-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCC4(C3)CN(S(C)(=O)=O)C4)CC2)n1
InChIInChI=1S/C29H38F3N7O4S/c1-21(40)33-25-6-12-39(34-25)26(41)35-14-9-28(10-15-35)7-3-11-37(28)17-22-4-5-23(29(30,31)32)16-24(22)36-13-8-27(18-36)19-38(20-27)44(2,42)43/h4-6,12,16H,3,7-11,13-15,17-20H2,1-2H3,(H,33,34,40)
InChIKeyDAULLTGSKGEESD-UHFFFAOYSA-N
XLogP3.43
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide (CID 135332089) is N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(F)(F)F)cc3N3CCC4(C3)CN(S(C)(=O)=O)C4)CC2)n1.
What is the InChIKey of N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is DAULLTGSKGEESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O4S/c1-21(40)33-25-6-12-39(34-25)26(41)35-14-9-28(10-15-35)7-3-11-37(28)17-22-4-5-23(29(30,31)32)16-24(22)36-13-8-27(18-36)19-38(20-27)44(2,42)43/h4-6,12,16H,3,7-11,13-15,17-20H2,1-2H3,(H,33,34,40).
What are the key properties of N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 637.73 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).