3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid

C30H24Cl2F2N6O3 — CID 159356286

IUPAC3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid
SMILESNc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.O=C(CF)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.O=C(O)CF
InChIInChI=1S/C15H11ClFN3O.C13H10ClN3.C2H3FO2/c16-13-8-19-15-12(13)5-10(7-18-15)9-2-1-3-11(4-9)20-14(21)6-17;14-12-7-17-13-11(12)5-9(6-16-13)8-2-1-3-10(15)4-8;3-1-2(4)5/h1-5,7-8H,6H2,(H,18,19)(H,20,21);1-7H,15H2,(H,16,17);1H2,(H,4,5)
InChIKeyLHYPCQDORQEXGM-UHFFFAOYSA-N
MW625.46 g/mol
LogP7.30
Rot. Bonds5

About 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid

3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid (PubChem CID 159356286) has the molecular formula C30H24Cl2F2N6O3 and a molecular weight of 625.46 g/mol. Its IUPAC name is 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid.

Molecular Properties

Compound Name3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid
PubChem CID159356286
Molecular FormulaC30H24Cl2F2N6O3
Molecular Weight625.46 g/mol
Exact Mass624.13
IUPAC Name3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid
SMILESNc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.O=C(CF)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.O=C(O)CF
InChIInChI=1S/C15H11ClFN3O.C13H10ClN3.C2H3FO2/c16-13-8-19-15-12(13)5-10(7-18-15)9-2-1-3-11(4-9)20-14(21)6-17;14-12-7-17-13-11(12)5-9(6-16-13)8-2-1-3-10(15)4-8;3-1-2(4)5/h1-5,7-8H,6H2,(H,18,19)(H,20,21);1-7H,15H2,(H,16,17);1H2,(H,4,5)
InChIKeyLHYPCQDORQEXGM-UHFFFAOYSA-N
XLogP7.30
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.46
LogP ≤ 57.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid?
The IUPAC name of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid (CID 159356286) is 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid.
What is the SMILES notation for 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid?
The canonical SMILES for 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid is Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.O=C(CF)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1.O=C(O)CF.
What is the InChIKey of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid?
The InChIKey is LHYPCQDORQEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O.C13H10ClN3.C2H3FO2/c16-13-8-19-15-12(13)5-10(7-18-15)9-2-1-3-11(4-9)20-14(21)6-17;14-12-7-17-13-11(12)5-9(6-16-13)8-2-1-3-10(15)4-8;3-1-2(4)5/h1-5,7-8H,6H2,(H,18,19)(H,20,21);1-7H,15H2,(H,16,17);1H2,(H,4,5).
What are the key properties of 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid?
3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid has a molecular weight of 625.46 g/mol, XLogP of 7.30, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-fluoroacetamide;2-fluoroacetic acid is sourced from PubChem (CID 159356286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).