N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

C27H35F3N6O4S — CID 142482909

IUPACN-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(C(F)(F)F)cc4N4C5CCC4COC5)C3)CC2)n1
InChIInChI=1S/C27H35F3N6O4S/c1-41(38,39)32-24-6-10-35(31-24)25(37)34-12-8-26(9-13-34)7-11-33(18-26)15-19-2-3-20(27(28,29)30)14-23(19)36-21-4-5-22(36)17-40-16-21/h2-3,6,10,14,21-22H,4-5,7-9,11-13,15-18H2,1H3,(H,31,32)
InChIKeyXTEAIQIFOCTDAV-UHFFFAOYSA-N
MW596.68 g/mol
LogP3.60
Rot. Bonds5

About N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142482909) has the molecular formula C27H35F3N6O4S and a molecular weight of 596.68 g/mol. Its IUPAC name is N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID142482909
Molecular FormulaC27H35F3N6O4S
Molecular Weight596.68 g/mol
Exact Mass596.24
IUPAC NameN-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(C(F)(F)F)cc4N4C5CCC4COC5)C3)CC2)n1
InChIInChI=1S/C27H35F3N6O4S/c1-41(38,39)32-24-6-10-35(31-24)25(37)34-12-8-26(9-13-34)7-11-33(18-26)15-19-2-3-20(27(28,29)30)14-23(19)36-21-4-5-22(36)17-40-16-21/h2-3,6,10,14,21-22H,4-5,7-9,11-13,15-18H2,1H3,(H,31,32)
InChIKeyXTEAIQIFOCTDAV-UHFFFAOYSA-N
XLogP3.60
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142482909) is N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(C(F)(F)F)cc4N4C5CCC4COC5)C3)CC2)n1.
What is the InChIKey of N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is XTEAIQIFOCTDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O4S/c1-41(38,39)32-24-6-10-35(31-24)25(37)34-12-8-26(9-13-34)7-11-33(18-26)15-19-2-3-20(27(28,29)30)14-23(19)36-21-4-5-22(36)17-40-16-21/h2-3,6,10,14,21-22H,4-5,7-9,11-13,15-18H2,1H3,(H,31,32).
What are the key properties of N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 596.68 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142482909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).