CID 89488619

C26H23AsF5N6O2 — CID 89488619

IUPAC—
SMILESCC(C)[C@H](Nc1cncc(-c2c[nH]c3ncc([As]C(=O)Nc4ccc(F)cc4F)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H23AsF5N6O2/c1-13(2)22(24(39)36-12-26(30,31)32)37-17-5-14(8-33-10-17)19-11-35-23-18(19)6-15(9-34-23)27-25(40)38-21-4-3-16(28)7-20(21)29/h3-11,13,22,37H,12H2,1-2H3,(H,34,35)(H,36,39)(H,38,40)/t22-/m0/s1
InChIKeyILUHFRZGNPZCIX-QFIPXVFZSA-N
MW621.42 g/mol
LogP4.58
Rot. Bonds9

About CID 89488619

CID 89488619 (PubChem CID 89488619) has the molecular formula C26H23AsF5N6O2 and a molecular weight of 621.42 g/mol.

Molecular Properties

Compound NameCID 89488619
PubChem CID89488619
Molecular FormulaC26H23AsF5N6O2
Molecular Weight621.42 g/mol
Exact Mass621.10
IUPAC Name—
SMILESCC(C)[C@H](Nc1cncc(-c2c[nH]c3ncc([As]C(=O)Nc4ccc(F)cc4F)cc23)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H23AsF5N6O2/c1-13(2)22(24(39)36-12-26(30,31)32)37-17-5-14(8-33-10-17)19-11-35-23-18(19)6-15(9-34-23)27-25(40)38-21-4-3-16(28)7-20(21)29/h3-11,13,22,37H,12H2,1-2H3,(H,34,35)(H,36,39)(H,38,40)/t22-/m0/s1
InChIKeyILUHFRZGNPZCIX-QFIPXVFZSA-N
XLogP4.58
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.42
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 71548840
3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 89495384
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175727
3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 89495379
4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid
CID 129185243
3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 54576472
(2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide
CID 123606474
2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid
CID 153127829
(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 71253229
N-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]butanamide
CID 147713098
3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide
CID 149430647
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 78107980

Frequently Asked Questions

What is the IUPAC name of CID 89488619?
The IUPAC name of CID 89488619 (CID 89488619) is not available.
What is the SMILES notation for CID 89488619?
The canonical SMILES for CID 89488619 is CC(C)[C@H](Nc1cncc(-c2c[nH]c3ncc([As]C(=O)Nc4ccc(F)cc4F)cc23)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of CID 89488619?
The InChIKey is ILUHFRZGNPZCIX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23AsF5N6O2/c1-13(2)22(24(39)36-12-26(30,31)32)37-17-5-14(8-33-10-17)19-11-35-23-18(19)6-15(9-34-23)27-25(40)38-21-4-3-16(28)7-20(21)29/h3-11,13,22,37H,12H2,1-2H3,(H,34,35)(H,36,39)(H,38,40)/t22-/m0/s1.
What are the key properties of CID 89488619?
CID 89488619 has a molecular weight of 621.42 g/mol, XLogP of 4.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89488619 is sourced from PubChem (CID 89488619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).