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

C38H39F3N10O2S — CID 138627186

IUPACN-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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)cn3)cn2)cc(-c2cc(-n3cc(-c4ccc(NS(=O)(=O)C(F)(F)F)cn4)cn3)cc(CCC)n2)n1
InChIInChI=1S/C38H39F3N10O2S/c1-3-7-28-15-32(50-23-25(19-44-50)34-13-11-30(21-42-34)46-27-9-5-6-10-27)17-36(47-28)37-18-33(16-29(48-37)8-4-2)51-24-26(20-45-51)35-14-12-31(22-43-35)49-54(52,53)38(39,40)41/h11-24,27,46,49H,3-10H2,1-2H3
InChIKeyVOZWLVNOWVVRON-UHFFFAOYSA-N
MW756.86 g/mol
LogP8.16
Rot. Bonds13

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

N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 138627186) has the molecular formula C38H39F3N10O2S and a molecular weight of 756.86 g/mol. Its IUPAC name is N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID138627186
Molecular FormulaC38H39F3N10O2S
Molecular Weight756.86 g/mol
Exact Mass756.29
IUPAC NameN-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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)cn3)cn2)cc(-c2cc(-n3cc(-c4ccc(NS(=O)(=O)C(F)(F)F)cn4)cn3)cc(CCC)n2)n1
InChIInChI=1S/C38H39F3N10O2S/c1-3-7-28-15-32(50-23-25(19-44-50)34-13-11-30(21-42-34)46-27-9-5-6-10-27)17-36(47-28)37-18-33(16-29(48-37)8-4-2)51-24-26(20-45-51)35-14-12-31(22-43-35)49-54(52,53)38(39,40)41/h11-24,27,46,49H,3-10H2,1-2H3
InChIKeyVOZWLVNOWVVRON-UHFFFAOYSA-N
XLogP8.16
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide (CID 138627186) is N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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)cn3)cn2)cc(-c2cc(-n3cc(-c4ccc(NS(=O)(=O)C(F)(F)F)cn4)cn3)cc(CCC)n2)n1.
What is the InChIKey of N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VOZWLVNOWVVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N10O2S/c1-3-7-28-15-32(50-23-25(19-44-50)34-13-11-30(21-42-34)46-27-9-5-6-10-27)17-36(47-28)37-18-33(16-29(48-37)8-4-2)51-24-26(20-45-51)35-14-12-31(22-43-35)49-54(52,53)38(39,40)41/h11-24,27,46,49H,3-10H2,1-2H3.
What are the key properties of N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1,1,1-trifluoromethanesulfonamide?
N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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 756.86 g/mol, XLogP of 8.16, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[2-[4-[4-[5-(cyclopentylamino)-2-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 138627186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).