N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide

C42H47F3N10O2S — CID 138627194

IUPACN-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1cc(-n2nc(C)c(-c3cnc(NC4CCCC4)cc3Cc3nn(-c4ccnc(CCC)c4)c(C)c3-c3ccc(NS(=O)(=O)C(F)(F)F)nc3)c2C)ccn1
InChIInChI=1S/C42H47F3N10O2S/c1-6-10-32-22-34(16-18-46-32)54-27(4)40(26(3)51-54)36-25-49-39(50-31-12-8-9-13-31)21-30(36)20-37-41(28(5)55(52-37)35-17-19-47-33(23-35)11-7-2)29-14-15-38(48-24-29)53-58(56,57)42(43,44)45/h14-19,21-25,31H,6-13,20H2,1-5H3,(H,48,53)(H,49,50)
InChIKeyWAZVQXXPDURQGV-UHFFFAOYSA-N
MW812.97 g/mol
LogP9.01
Rot. Bonds14

About N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide

N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 138627194) has the molecular formula C42H47F3N10O2S and a molecular weight of 812.97 g/mol. Its IUPAC name is N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID138627194
Molecular FormulaC42H47F3N10O2S
Molecular Weight812.97 g/mol
Exact Mass812.36
IUPAC NameN-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1cc(-n2nc(C)c(-c3cnc(NC4CCCC4)cc3Cc3nn(-c4ccnc(CCC)c4)c(C)c3-c3ccc(NS(=O)(=O)C(F)(F)F)nc3)c2C)ccn1
InChIInChI=1S/C42H47F3N10O2S/c1-6-10-32-22-34(16-18-46-32)54-27(4)40(26(3)51-54)36-25-49-39(50-31-12-8-9-13-31)21-30(36)20-37-41(28(5)55(52-37)35-17-19-47-33(23-35)11-7-2)29-14-15-38(48-24-29)53-58(56,57)42(43,44)45/h14-19,21-25,31H,6-13,20H2,1-5H3,(H,48,53)(H,49,50)
InChIKeyWAZVQXXPDURQGV-UHFFFAOYSA-N
XLogP9.01
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide (CID 138627194) is N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide is CCCc1cc(-n2nc(C)c(-c3cnc(NC4CCCC4)cc3Cc3nn(-c4ccnc(CCC)c4)c(C)c3-c3ccc(NS(=O)(=O)C(F)(F)F)nc3)c2C)ccn1.
What is the InChIKey of N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is WAZVQXXPDURQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N10O2S/c1-6-10-32-22-34(16-18-46-32)54-27(4)40(26(3)51-54)36-25-49-39(50-31-12-8-9-13-31)21-30(36)20-37-41(28(5)55(52-37)35-17-19-47-33(23-35)11-7-2)29-14-15-38(48-24-29)53-58(56,57)42(43,44)45/h14-19,21-25,31H,6-13,20H2,1-5H3,(H,48,53)(H,49,50).
What are the key properties of N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 812.97 g/mol, XLogP of 9.01, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[2-(cyclopentylamino)-5-[3,5-dimethyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-4-pyridinyl]methyl]-5-methyl-1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 138627194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).