[4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid

C34H37F3N6O9S2 — CID 87423925

IUPAC[4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.NCC(=O)OC1CCC(Nc2cc(-n3cc(C(F)(F)F)c4c(-c5cnc6ccccc6c5)ccnc43)ccc2C(N)=O)CC1
InChIInChI=1S/C32H29F3N6O3.2CH4O3S/c33-32(34,35)25-17-41(31-29(25)23(11-12-38-31)19-13-18-3-1-2-4-26(18)39-16-19)21-7-10-24(30(37)43)27(14-21)40-20-5-8-22(9-6-20)44-28(42)15-36;2*1-5(2,3)4/h1-4,7,10-14,16-17,20,22,40H,5-6,8-9,15,36H2,(H2,37,43);2*1H3,(H,2,3,4)
InChIKeyJZBCNRWVKJCDDY-UHFFFAOYSA-N
MW794.83 g/mol
LogP4.59
Rot. Bonds7

About [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid

[4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid (PubChem CID 87423925) has the molecular formula C34H37F3N6O9S2 and a molecular weight of 794.83 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid
PubChem CID87423925
Molecular FormulaC34H37F3N6O9S2
Molecular Weight794.83 g/mol
Exact Mass794.20
IUPAC Name[4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.NCC(=O)OC1CCC(Nc2cc(-n3cc(C(F)(F)F)c4c(-c5cnc6ccccc6c5)ccnc43)ccc2C(N)=O)CC1
InChIInChI=1S/C32H29F3N6O3.2CH4O3S/c33-32(34,35)25-17-41(31-29(25)23(11-12-38-31)19-13-18-3-1-2-4-26(18)39-16-19)21-7-10-24(30(37)43)27(14-21)40-20-5-8-22(9-6-20)44-28(42)15-36;2*1-5(2,3)4/h1-4,7,10-14,16-17,20,22,40H,5-6,8-9,15,36H2,(H2,37,43);2*1H3,(H,2,3,4)
InChIKeyJZBCNRWVKJCDDY-UHFFFAOYSA-N
XLogP4.59
TPSA246.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid?
The IUPAC name of [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid (CID 87423925) is [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid.
What is the SMILES notation for [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid?
The canonical SMILES for [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.NCC(=O)OC1CCC(Nc2cc(-n3cc(C(F)(F)F)c4c(-c5cnc6ccccc6c5)ccnc43)ccc2C(N)=O)CC1.
What is the InChIKey of [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid?
The InChIKey is JZBCNRWVKJCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3.2CH4O3S/c33-32(34,35)25-17-41(31-29(25)23(11-12-38-31)19-13-18-3-1-2-4-26(18)39-16-19)21-7-10-24(30(37)43)27(14-21)40-20-5-8-22(9-6-20)44-28(42)15-36;2*1-5(2,3)4/h1-4,7,10-14,16-17,20,22,40H,5-6,8-9,15,36H2,(H2,37,43);2*1H3,(H,2,3,4).
What are the key properties of [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid?
[4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid has a molecular weight of 794.83 g/mol, XLogP of 4.59, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-[4-quinolin-3-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]anilino]cyclohexyl] 2-aminoacetate;methanesulfonic acid is sourced from PubChem (CID 87423925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).