4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid

C54H41ClF6N12O8 — CID 160683543

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESClc1ncnc2[nH]ccc12.Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(O)Cc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C21H15F3N4O2.C12H10N4O.C9H7F3O2.C6H4ClN3.C6H5NO3/c22-21(23,24)14-3-1-2-13(10-14)11-18(29)28-15-4-6-16(7-5-15)30-20-17-8-9-25-19(17)26-12-27-20;13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14;7-5-4-1-2-8-6(4)10-3-9-5;8-6-3-1-5(2-4-6)7(9)10/h1-10,12H,11H2,(H,28,29)(H,25,26,27);1-7H,13H2,(H,14,15,16);1-4H,5H2,(H,13,14);1-3H,(H,8,9,10);1-4,8H
InChIKeyROLQNEYGOZJTDV-UHFFFAOYSA-N
MW1135.44 g/mol
LogP12.53
Rot. Bonds10

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 160683543) has the molecular formula C54H41ClF6N12O8 and a molecular weight of 1135.44 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID160683543
Molecular FormulaC54H41ClF6N12O8
Molecular Weight1135.44 g/mol
Exact Mass1134.28
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESClc1ncnc2[nH]ccc12.Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(O)Cc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C21H15F3N4O2.C12H10N4O.C9H7F3O2.C6H4ClN3.C6H5NO3/c22-21(23,24)14-3-1-2-13(10-14)11-18(29)28-15-4-6-16(7-5-15)30-20-17-8-9-25-19(17)26-12-27-20;13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14;7-5-4-1-2-8-6(4)10-3-9-5;8-6-3-1-5(2-4-6)7(9)10/h1-10,12H,11H2,(H,28,29)(H,25,26,27);1-7H,13H2,(H,14,15,16);1-4H,5H2,(H,13,14);1-3H,(H,8,9,10);1-4,8H
InChIKeyROLQNEYGOZJTDV-UHFFFAOYSA-N
XLogP12.53
TPSA298.96 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.44
LogP ≤ 512.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159824200
tert-butyl N-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate;tert-butyl N-[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;N-[(4-chlorophenyl)methyl]formamide;hydroiodide
CID 176576156
tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate
CID 176761027
2-chloro-N-(2,4-difluorophenyl)pyridine-3-carboxamide;1,2-difluoro-4-nitrobenzene;N-(2,4-difluorophenyl)-2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyridine-3-carboxamide;1,7-dihydropyrrolo[2,3-b]pyridin-4-one;4-(2-fluoro-4-nitrophenoxy)-1H-pyrrolo[2,3-b]pyridine;3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline;methanol
CID 159890143
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(2-fluoro-4-nitrophenoxy)-7H-pyrrolo[2,3-d]pyrimidine;3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline
CID 161551135

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid (CID 160683543) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid is Clc1ncnc2[nH]ccc12.Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.O=C(O)Cc1cccc(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is ROLQNEYGOZJTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2.C12H10N4O.C9H7F3O2.C6H4ClN3.C6H5NO3/c22-21(23,24)14-3-1-2-13(10-14)11-18(29)28-15-4-6-16(7-5-15)30-20-17-8-9-25-19(17)26-12-27-20;13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14;7-5-4-1-2-8-6(4)10-3-9-5;8-6-3-1-5(2-4-6)7(9)10/h1-10,12H,11H2,(H,28,29)(H,25,26,27);1-7H,13H2,(H,14,15,16);1-4H,5H2,(H,13,14);1-3H,(H,8,9,10);1-4,8H.
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid?
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 1135.44 g/mol, XLogP of 12.53, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 160683543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).