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

C32H30F2N6O3 — CID 159634019

IUPAC2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
SMILESCc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)CF)c3)cc12.O=C(O)CF
InChIInChI=1S/C16H14FN3O.C14H13N3.C2H3FO2/c1-10-8-18-16-14(10)6-12(9-19-16)11-3-2-4-13(5-11)20-15(21)7-17;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;3-1-2(4)5/h2-6,8-9H,7H2,1H3,(H,18,19)(H,20,21);2-8H,15H2,1H3,(H,16,17);1H2,(H,4,5)
InChIKeyMPMVBNTZXKRSHF-UHFFFAOYSA-N
MW584.63 g/mol
LogP6.61
Rot. Bonds5

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

2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline (PubChem CID 159634019) has the molecular formula C32H30F2N6O3 and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline.

Molecular Properties

Compound Name2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
PubChem CID159634019
Molecular FormulaC32H30F2N6O3
Molecular Weight584.63 g/mol
Exact Mass584.23
IUPAC Name2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
SMILESCc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)CF)c3)cc12.O=C(O)CF
InChIInChI=1S/C16H14FN3O.C14H13N3.C2H3FO2/c1-10-8-18-16-14(10)6-12(9-19-16)11-3-2-4-13(5-11)20-15(21)7-17;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;3-1-2(4)5/h2-6,8-9H,7H2,1H3,(H,18,19)(H,20,21);2-8H,15H2,1H3,(H,16,17);1H2,(H,4,5)
InChIKeyMPMVBNTZXKRSHF-UHFFFAOYSA-N
XLogP6.61
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 56.61
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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3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
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CID 168278162
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Frequently Asked Questions

What is the IUPAC name of 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline?
The IUPAC name of 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline (CID 159634019) is 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline.
What is the SMILES notation for 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline?
The canonical SMILES for 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline is Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12.Cc1c[nH]c2ncc(-c3cccc(NC(=O)CF)c3)cc12.O=C(O)CF.
What is the InChIKey of 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline?
The InChIKey is MPMVBNTZXKRSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O.C14H13N3.C2H3FO2/c1-10-8-18-16-14(10)6-12(9-19-16)11-3-2-4-13(5-11)20-15(21)7-17;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;3-1-2(4)5/h2-6,8-9H,7H2,1H3,(H,18,19)(H,20,21);2-8H,15H2,1H3,(H,16,17);1H2,(H,4,5).
What are the key properties of 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline?
2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline has a molecular weight of 584.63 g/mol, XLogP of 6.61, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroacetic acid;2-fluoro-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline is sourced from PubChem (CID 159634019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).