N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide

C38H38ClF3N10O2S — CID 138627188

IUPACN-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1cc(-n2cc(-c3ccc(NC4CCCC4)nc3)cn2)cc(-c2cc(-n3cc(-c4ncc(NS(=O)(=O)C(F)(F)F)cc4Cl)cn3)cc(CCC)n2)n1
InChIInChI=1S/C38H38ClF3N10O2S/c1-3-7-28-13-31(51-22-25(19-45-51)24-11-12-36(43-18-24)49-27-9-5-6-10-27)16-34(47-28)35-17-32(14-29(48-35)8-4-2)52-23-26(20-46-52)37-33(39)15-30(21-44-37)50-55(53,54)38(40,41)42/h11-23,27,50H,3-10H2,1-2H3,(H,43,49)
InChIKeyYJDVAHMIQSDXKZ-UHFFFAOYSA-N
MW791.30 g/mol
LogP8.81
Rot. Bonds13

About N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide

N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 138627188) has the molecular formula C38H38ClF3N10O2S and a molecular weight of 791.30 g/mol. Its IUPAC name is N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID138627188
Molecular FormulaC38H38ClF3N10O2S
Molecular Weight791.30 g/mol
Exact Mass790.25
IUPAC NameN-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCCc1cc(-n2cc(-c3ccc(NC4CCCC4)nc3)cn2)cc(-c2cc(-n3cc(-c4ncc(NS(=O)(=O)C(F)(F)F)cc4Cl)cn3)cc(CCC)n2)n1
InChIInChI=1S/C38H38ClF3N10O2S/c1-3-7-28-13-31(51-22-25(19-45-51)24-11-12-36(43-18-24)49-27-9-5-6-10-27)16-34(47-28)35-17-32(14-29(48-35)8-4-2)52-23-26(20-46-52)37-33(39)15-30(21-44-37)50-55(53,54)38(40,41)42/h11-23,27,50H,3-10H2,1-2H3,(H,43,49)
InChIKeyYJDVAHMIQSDXKZ-UHFFFAOYSA-N
XLogP8.81
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.30
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (CID 138627188) is N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide is CCCc1cc(-n2cc(-c3ccc(NC4CCCC4)nc3)cn2)cc(-c2cc(-n3cc(-c4ncc(NS(=O)(=O)C(F)(F)F)cc4Cl)cn3)cc(CCC)n2)n1.
What is the InChIKey of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YJDVAHMIQSDXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClF3N10O2S/c1-3-7-28-13-31(51-22-25(19-45-51)24-11-12-36(43-18-24)49-27-9-5-6-10-27)16-34(47-28)35-17-32(14-29(48-35)8-4-2)52-23-26(20-46-52)37-33(39)15-30(21-44-37)50-55(53,54)38(40,41)42/h11-23,27,50H,3-10H2,1-2H3,(H,43,49).
What are the key properties of N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 791.30 g/mol, XLogP of 8.81, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[1-[2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 138627188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).