N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide

C40H48N10O2S — CID 138627170

IUPACN-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide
SMILESCCCc1cc(-n2nc(C)c(-c3ccc(NC(C)C)nc3)c2C)cc(-c2cc(-n3nc(C)c(-c4ccc(NS(C)(=O)=O)nc4)c3C)cc(CCC)n2)n1
InChIInChI=1S/C40H48N10O2S/c1-10-12-31-18-33(49-27(7)39(25(5)46-49)29-14-16-37(41-22-29)43-24(3)4)20-35(44-31)36-21-34(19-32(45-36)13-11-2)50-28(8)40(26(6)47-50)30-15-17-38(42-23-30)48-53(9,51)52/h14-24H,10-13H2,1-9H3,(H,41,43)(H,42,48)
InChIKeyJBKHLXAUMLAQCM-UHFFFAOYSA-N
MW732.96 g/mol
LogP7.97
Rot. Bonds13

About N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide

N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide (PubChem CID 138627170) has the molecular formula C40H48N10O2S and a molecular weight of 732.96 g/mol. Its IUPAC name is N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide
PubChem CID138627170
Molecular FormulaC40H48N10O2S
Molecular Weight732.96 g/mol
Exact Mass732.37
IUPAC NameN-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide
SMILESCCCc1cc(-n2nc(C)c(-c3ccc(NC(C)C)nc3)c2C)cc(-c2cc(-n3nc(C)c(-c4ccc(NS(C)(=O)=O)nc4)c3C)cc(CCC)n2)n1
InChIInChI=1S/C40H48N10O2S/c1-10-12-31-18-33(49-27(7)39(25(5)46-49)29-14-16-37(41-22-29)43-24(3)4)20-35(44-31)36-21-34(19-32(45-36)13-11-2)50-28(8)40(26(6)47-50)30-15-17-38(42-23-30)48-53(9,51)52/h14-24H,10-13H2,1-9H3,(H,41,43)(H,42,48)
InChIKeyJBKHLXAUMLAQCM-UHFFFAOYSA-N
XLogP7.97
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide (CID 138627170) is N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide is CCCc1cc(-n2nc(C)c(-c3ccc(NC(C)C)nc3)c2C)cc(-c2cc(-n3nc(C)c(-c4ccc(NS(C)(=O)=O)nc4)c3C)cc(CCC)n2)n1.
What is the InChIKey of N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide?
The InChIKey is JBKHLXAUMLAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N10O2S/c1-10-12-31-18-33(49-27(7)39(25(5)46-49)29-14-16-37(41-22-29)43-24(3)4)20-35(44-31)36-21-34(19-32(45-36)13-11-2)50-28(8)40(26(6)47-50)30-15-17-38(42-23-30)48-53(9,51)52/h14-24H,10-13H2,1-9H3,(H,41,43)(H,42,48).
What are the key properties of N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide?
N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide has a molecular weight of 732.96 g/mol, XLogP of 7.97, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[2-[4-[3,5-dimethyl-4-[6-(propan-2-ylamino)-3-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]-3,5-dimethylpyrazol-4-yl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 138627170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).