N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide

C26H30N6O3S — CID 67481471

IUPACN-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide
SMILESCN(c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1)S(C)(=O)=O
InChIInChI=1S/C26H30N6O3S/c1-30(36(2,33)34)22-8-5-7-20(19-22)24-9-6-16-32-25(24)28-26(29-32)27-21-10-12-23(13-11-21)35-18-17-31-14-3-4-15-31/h5-13,16,19H,3-4,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyGEPFJQQETZSXKG-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.01
Rot. Bonds9

About N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide

N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide (PubChem CID 67481471) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide
PubChem CID67481471
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide
SMILESCN(c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1)S(C)(=O)=O
InChIInChI=1S/C26H30N6O3S/c1-30(36(2,33)34)22-8-5-7-20(19-22)24-9-6-16-32-25(24)28-26(29-32)27-21-10-12-23(13-11-21)35-18-17-31-14-3-4-15-31/h5-13,16,19H,3-4,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyGEPFJQQETZSXKG-UHFFFAOYSA-N
XLogP4.01
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide (CID 67481471) is N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide is CN(c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide?
The InChIKey is GEPFJQQETZSXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-30(36(2,33)34)22-8-5-7-20(19-22)24-9-6-16-32-25(24)28-26(29-32)27-21-10-12-23(13-11-21)35-18-17-31-14-3-4-15-31/h5-13,16,19H,3-4,14-15,17-18H2,1-2H3,(H,27,29).
What are the key properties of N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide?
N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 67481471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).