N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C31H33ClF4N8O5 — CID 57391999

IUPACN-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)N2CCCC2)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32ClFN8O3.C2HF3O2/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31;3-2(4,5)1(6)7/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38);(H,6,7)
InChIKeyILEFGGNDNBDVKV-UHFFFAOYSA-N
MW709.10 g/mol
LogP5.54
Rot. Bonds6

About N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 57391999) has the molecular formula C31H33ClF4N8O5 and a molecular weight of 709.10 g/mol. Its IUPAC name is N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID57391999
Molecular FormulaC31H33ClF4N8O5
Molecular Weight709.10 g/mol
Exact Mass708.22
IUPAC NameN-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)N2CCCC2)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32ClFN8O3.C2HF3O2/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31;3-2(4,5)1(6)7/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38);(H,6,7)
InChIKeyILEFGGNDNBDVKV-UHFFFAOYSA-N
XLogP5.54
TPSA177.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.10
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 57391999) is N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)N2CCCC2)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ILEFGGNDNBDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN8O3.C2HF3O2/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31;3-2(4,5)1(6)7/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38);(H,6,7).
What are the key properties of N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 709.10 g/mol, XLogP of 5.54, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57391999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).