N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide

C47H40F5N9O5S2 — CID 155153280

IUPACN-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(F)cc(F)c1OCC(C)Cc1ccc(OC(F)(F)F)c(C(C)NC(=O)c2cnc(N)c(-c3ccc4nc(N)sc4c3)c2)c1
InChIInChI=1S/C47H40F5N9O5S2/c1-22(21-65-40-28(12-30(48)17-34(40)49)19-57-43(63)33-13-27(18-58-44(33)64-3)25-5-7-35-38(15-25)67-45(54)60-35)10-24-4-9-37(66-47(50,51)52)31(11-24)23(2)59-42(62)29-14-32(41(53)56-20-29)26-6-8-36-39(16-26)68-46(55)61-36/h4-9,11-18,20,22-23H,10,19,21H2,1-3H3,(H2,53,56)(H2,54,60)(H2,55,61)(H,57,63)(H,59,62)
InChIKeyQDIDNSMMNLYCJF-UHFFFAOYSA-N
MW970.02 g/mol
LogP9.64
Rot. Bonds15

About N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide

N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide (PubChem CID 155153280) has the molecular formula C47H40F5N9O5S2 and a molecular weight of 970.02 g/mol. Its IUPAC name is N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide
PubChem CID155153280
Molecular FormulaC47H40F5N9O5S2
Molecular Weight970.02 g/mol
Exact Mass969.25
IUPAC NameN-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(F)cc(F)c1OCC(C)Cc1ccc(OC(F)(F)F)c(C(C)NC(=O)c2cnc(N)c(-c3ccc4nc(N)sc4c3)c2)c1
InChIInChI=1S/C47H40F5N9O5S2/c1-22(21-65-40-28(12-30(48)17-34(40)49)19-57-43(63)33-13-27(18-58-44(33)64-3)25-5-7-35-38(15-25)67-45(54)60-35)10-24-4-9-37(66-47(50,51)52)31(11-24)23(2)59-42(62)29-14-32(41(53)56-20-29)26-6-8-36-39(16-26)68-46(55)61-36/h4-9,11-18,20,22-23H,10,19,21H2,1-3H3,(H2,53,56)(H2,54,60)(H2,55,61)(H,57,63)(H,59,62)
InChIKeyQDIDNSMMNLYCJF-UHFFFAOYSA-N
XLogP9.64
TPSA215.51 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.02
LogP ≤ 59.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide (CID 155153280) is N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(F)cc(F)c1OCC(C)Cc1ccc(OC(F)(F)F)c(C(C)NC(=O)c2cnc(N)c(-c3ccc4nc(N)sc4c3)c2)c1.
What is the InChIKey of N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide?
The InChIKey is QDIDNSMMNLYCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F5N9O5S2/c1-22(21-65-40-28(12-30(48)17-34(40)49)19-57-43(63)33-13-27(18-58-44(33)64-3)25-5-7-35-38(15-25)67-45(54)60-35)10-24-4-9-37(66-47(50,51)52)31(11-24)23(2)59-42(62)29-14-32(41(53)56-20-29)26-6-8-36-39(16-26)68-46(55)61-36/h4-9,11-18,20,22-23H,10,19,21H2,1-3H3,(H2,53,56)(H2,54,60)(H2,55,61)(H,57,63)(H,59,62).
What are the key properties of N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide?
N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide has a molecular weight of 970.02 g/mol, XLogP of 9.64, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-[3-[1-[[6-amino-5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carbonyl]amino]ethyl]-4-(trifluoromethoxy)phenyl]-2-methylpropoxy]-3,5-difluorophenyl]methyl]-5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155153280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).