CID 87895810

C21H24AsClFN3O — CID 87895810

IUPAC—
SMILESCOC[C@H](CF)n1cc(C)c2nc(-c3ccc(C(C)C)nc3C[As])c(Cl)cc21
InChIInChI=1S/C21H24AsClFN3O/c1-12(2)17-6-5-15(18(8-22)25-17)21-16(23)7-19-20(26-21)13(3)10-27(19)14(9-24)11-28-4/h5-7,10,12,14H,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyQZQNJWLHIFBFKN-AWEZNQCLSA-N
MW463.82 g/mol
LogP5.01
Rot. Bonds7

About CID 87895810

CID 87895810 (PubChem CID 87895810) has the molecular formula C21H24AsClFN3O and a molecular weight of 463.82 g/mol.

Molecular Properties

Compound NameCID 87895810
PubChem CID87895810
Molecular FormulaC21H24AsClFN3O
Molecular Weight463.82 g/mol
Exact Mass463.08
IUPAC Name—
SMILESCOC[C@H](CF)n1cc(C)c2nc(-c3ccc(C(C)C)nc3C[As])c(Cl)cc21
InChIInChI=1S/C21H24AsClFN3O/c1-12(2)17-6-5-15(18(8-22)25-17)21-16(23)7-19-20(26-21)13(3)10-27(19)14(9-24)11-28-4/h5-7,10,12,14H,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyQZQNJWLHIFBFKN-AWEZNQCLSA-N
XLogP5.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[1-[(2R)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]methanamine
CID 69454232
6-chloro-5-(2-ethyl-6-propan-2-yl-3-pyridinyl)-1-(1-methoxypropan-2-yl)-3-methylpyrrolo[3,2-b]pyridine
CID 58702927
3-[1-[(2S)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 58702905
[3-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]methanamine
CID 69461238
(2S)-3-methoxy-2-[5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]propan-1-ol
CID 58702864
3-[1-[(2R)-1-methoxybutan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 58703019
3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 69447678
3-[1-[(2R)-1-methoxybutan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N,6-di(propan-2-yl)pyridin-2-amine
CID 24788716
5-chloro-3-[1-(1-fluoro-3-methoxypropan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 11475620
[3-[1-[(2S)-1-ethoxybutan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]methanamine
CID 69435818
1-[(2S)-1-methoxypropan-2-yl]-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methyl-6-methylsulfonylpyrrolo[3,2-b]pyridine
CID 24788932
1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58702847

Frequently Asked Questions

What is the IUPAC name of CID 87895810?
The IUPAC name of CID 87895810 (CID 87895810) is not available.
What is the SMILES notation for CID 87895810?
The canonical SMILES for CID 87895810 is COC[C@H](CF)n1cc(C)c2nc(-c3ccc(C(C)C)nc3C[As])c(Cl)cc21.
What is the InChIKey of CID 87895810?
The InChIKey is QZQNJWLHIFBFKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24AsClFN3O/c1-12(2)17-6-5-15(18(8-22)25-17)21-16(23)7-19-20(26-21)13(3)10-27(19)14(9-24)11-28-4/h5-7,10,12,14H,8-9,11H2,1-4H3/t14-/m0/s1.
What are the key properties of CID 87895810?
CID 87895810 has a molecular weight of 463.82 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87895810 is sourced from PubChem (CID 87895810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).