CID 169252927

C23H23FIN6O3- — CID 169252927

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]C(=O)NCCCNc1cnccc1-2
InChIInChI=1S/C23H23FIN6O3/c1-34-21-13(24)4-2-5-14(21)29-20-18-15-10-17(31-22(18)32)25-23(33)28-8-3-7-27-16-11-26-9-6-12(16)19(20)30-15/h2,4-6,9,11,17,27,29-30H,3,7-8,10H2,1H3,(H,28,33)(H,31,32)/q-1
InChIKeyJOAIPDVPPQXSCT-UHFFFAOYSA-N
MW577.38 g/mol
LogP0.19
Rot. Bonds3

About CID 169252927

CID 169252927 (PubChem CID 169252927) has the molecular formula C23H23FIN6O3- and a molecular weight of 577.38 g/mol.

Molecular Properties

Compound NameCID 169252927
PubChem CID169252927
Molecular FormulaC23H23FIN6O3-
Molecular Weight577.38 g/mol
Exact Mass577.09
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]C(=O)NCCCNc1cnccc1-2
InChIInChI=1S/C23H23FIN6O3/c1-34-21-13(24)4-2-5-14(21)29-20-18-15-10-17(31-22(18)32)25-23(33)28-8-3-7-27-16-11-26-9-6-12(16)19(20)30-15/h2,4-6,9,11,17,27,29-30H,3,7-8,10H2,1H3,(H,28,33)(H,31,32)/q-1
InChIKeyJOAIPDVPPQXSCT-UHFFFAOYSA-N
XLogP0.19
TPSA120.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.38
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 169252775
CID 169252775
CID 169252767
CID 169252767
CID 169252875
CID 169252875
CID 169253148
CID 169253148
CID 169252920
CID 169252920
CID 169252962
CID 169252962
(6S)-3-(3-fluoro-2-methoxyanilino)-2-[3-(4-hydroxybutoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 169253217
CID 169253261
CID 169253261
2-[3-[[(2R)-azetidin-2-yl]methoxy]-4-pyridinyl]-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155241029
CID 169253266
CID 169253266
[4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite
CID 169252948
3-(3-fluoro-2-methoxyanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-propylpyrrolidine
CID 169252887

Frequently Asked Questions

What is the IUPAC name of CID 169252927?
The IUPAC name of CID 169252927 (CID 169252927) is not available.
What is the SMILES notation for CID 169252927?
The canonical SMILES for CID 169252927 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]C(=O)NCCCNc1cnccc1-2.
What is the InChIKey of CID 169252927?
The InChIKey is JOAIPDVPPQXSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FIN6O3/c1-34-21-13(24)4-2-5-14(21)29-20-18-15-10-17(31-22(18)32)25-23(33)28-8-3-7-27-16-11-26-9-6-12(16)19(20)30-15/h2,4-6,9,11,17,27,29-30H,3,7-8,10H2,1H3,(H,28,33)(H,31,32)/q-1.
What are the key properties of CID 169252927?
CID 169252927 has a molecular weight of 577.38 g/mol, XLogP of 0.19, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252927 is sourced from PubChem (CID 169252927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).