CID 169252875

C20H16FI2N5O4-2 — CID 169252875

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)N[C@H](C3)[I-]OC(=O)[I-]Nc1cnccc1-2
InChIInChI=1S/C20H16FI2N5O4/c1-31-18-10(21)3-2-4-11(18)25-17-15-12-7-14(27-19(15)29)23-32-20(30)22-28-13-8-24-6-5-9(13)16(17)26-12/h2-6,8,14,25-26,28H,7H2,1H3,(H,27,29)/q-2/t14-/m1/s1
InChIKeyJMSOXHNMAFVLLQ-CQSZACIVSA-N
MW663.19 g/mol
LogP-2.85
Rot. Bonds3

About CID 169252875

CID 169252875 (PubChem CID 169252875) has the molecular formula C20H16FI2N5O4-2 and a molecular weight of 663.19 g/mol.

Molecular Properties

Compound NameCID 169252875
PubChem CID169252875
Molecular FormulaC20H16FI2N5O4-2
Molecular Weight663.19 g/mol
Exact Mass662.93
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)N[C@H](C3)[I-]OC(=O)[I-]Nc1cnccc1-2
InChIInChI=1S/C20H16FI2N5O4/c1-31-18-10(21)3-2-4-11(18)25-17-15-12-7-14(27-19(15)29)23-32-20(30)22-28-13-8-24-6-5-9(13)16(17)26-12/h2-6,8,14,25-26,28H,7H2,1H3,(H,27,29)/q-2/t14-/m1/s1
InChIKeyJMSOXHNMAFVLLQ-CQSZACIVSA-N
XLogP-2.85
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.19
LogP ≤ 5-2.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

CID 169252767
CID 169252767
CID 169253148
CID 169253148
CID 169252927
CID 169252927
CID 169252775
CID 169252775
(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 169252760
CID 169252760
[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
CID 169253259
CID 169253259
CID 169253074
CID 169253074
CID 169252962
CID 169252962
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 169252920
CID 169252920

Frequently Asked Questions

What is the IUPAC name of CID 169252875?
The IUPAC name of CID 169252875 (CID 169252875) is not available.
What is the SMILES notation for CID 169252875?
The canonical SMILES for CID 169252875 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)N[C@H](C3)[I-]OC(=O)[I-]Nc1cnccc1-2.
What is the InChIKey of CID 169252875?
The InChIKey is JMSOXHNMAFVLLQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16FI2N5O4/c1-31-18-10(21)3-2-4-11(18)25-17-15-12-7-14(27-19(15)29)23-32-20(30)22-28-13-8-24-6-5-9(13)16(17)26-12/h2-6,8,14,25-26,28H,7H2,1H3,(H,27,29)/q-2/t14-/m1/s1.
What are the key properties of CID 169252875?
CID 169252875 has a molecular weight of 663.19 g/mol, XLogP of -2.85, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252875 is sourced from PubChem (CID 169252875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).