N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C43H28Cl2F6N8O6S2 — CID 126760999

IUPACN-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(C(=O)c2ccnc3[nH]ccc23)nc1CCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F
InChIInChI=1S/C43H28Cl2F6N8O6S2/c1-21-16-34(58-67(64,65)25-5-6-32(45)31(19-25)43(49,50)51)37(39(61)27-9-13-53-41-29(27)11-15-55-41)57-33(21)7-3-22-2-4-24(18-30(22)42(46,47)48)66(62,63)59-35-17-23(44)20-56-36(35)38(60)26-8-12-52-40-28(26)10-14-54-40/h2,4-6,8-20,58-59H,3,7H2,1H3,(H,52,54)(H,53,55)
InChIKeyJHAUSDKGBVBNJC-UHFFFAOYSA-N
MW1001.77 g/mol
LogP9.73
Rot. Bonds13

About N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 126760999) has the molecular formula C43H28Cl2F6N8O6S2 and a molecular weight of 1001.77 g/mol. Its IUPAC name is N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID126760999
Molecular FormulaC43H28Cl2F6N8O6S2
Molecular Weight1001.77 g/mol
Exact Mass1000.09
IUPAC NameN-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(C(=O)c2ccnc3[nH]ccc23)nc1CCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F
InChIInChI=1S/C43H28Cl2F6N8O6S2/c1-21-16-34(58-67(64,65)25-5-6-32(45)31(19-25)43(49,50)51)37(39(61)27-9-13-53-41-29(27)11-15-55-41)57-33(21)7-3-22-2-4-24(18-30(22)42(46,47)48)66(62,63)59-35-17-23(44)20-56-36(35)38(60)26-8-12-52-40-28(26)10-14-54-40/h2,4-6,8-20,58-59H,3,7H2,1H3,(H,52,54)(H,53,55)
InChIKeyJHAUSDKGBVBNJC-UHFFFAOYSA-N
XLogP9.73
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.77
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 126760999) is N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(C(=O)c2ccnc3[nH]ccc23)nc1CCc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F.
What is the InChIKey of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JHAUSDKGBVBNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28Cl2F6N8O6S2/c1-21-16-34(58-67(64,65)25-5-6-32(45)31(19-25)43(49,50)51)37(39(61)27-9-13-53-41-29(27)11-15-55-41)57-33(21)7-3-22-2-4-24(18-30(22)42(46,47)48)66(62,63)59-35-17-23(44)20-56-36(35)38(60)26-8-12-52-40-28(26)10-14-54-40/h2,4-6,8-20,58-59H,3,7H2,1H3,(H,52,54)(H,53,55).
What are the key properties of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1001.77 g/mol, XLogP of 9.73, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-methyl-6-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126760999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).