CID 169252767

C20H18FI2N7O3-2 — CID 169252767

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]NC(=O)N[I-]Nc1cnccc1-2
InChIInChI=1S/C20H18FI2N7O3/c1-33-18-10(21)3-2-4-11(18)25-17-15-12-7-14(27-19(15)31)22-29-20(32)30-23-28-13-8-24-6-5-9(13)16(17)26-12/h2-6,8,14,25-26,28H,7H2,1H3,(H,27,31)(H2,29,30,32)/q-2
InChIKeyIPRRNARBQUIMIF-UHFFFAOYSA-N
MW677.22 g/mol
LogP-3.77
Rot. Bonds3

About CID 169252767

CID 169252767 (PubChem CID 169252767) has the molecular formula C20H18FI2N7O3-2 and a molecular weight of 677.22 g/mol.

Molecular Properties

Compound NameCID 169252767
PubChem CID169252767
Molecular FormulaC20H18FI2N7O3-2
Molecular Weight677.22 g/mol
Exact Mass676.96
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]NC(=O)N[I-]Nc1cnccc1-2
InChIInChI=1S/C20H18FI2N7O3/c1-33-18-10(21)3-2-4-11(18)25-17-15-12-7-14(27-19(15)31)22-29-20(32)30-23-28-13-8-24-6-5-9(13)16(17)26-12/h2-6,8,14,25-26,28H,7H2,1H3,(H,27,31)(H2,29,30,32)/q-2
InChIKeyIPRRNARBQUIMIF-UHFFFAOYSA-N
XLogP-3.77
TPSA132.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.22
LogP ≤ 5-3.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 169252875
CID 169252875
CID 169252927
CID 169252927
CID 169252775
CID 169252775
CID 169253148
CID 169253148
(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
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
[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 169252760
CID 169252760
26-(3-fluoro-2-methoxyanilino)-20-oxa-2,5,10,14-tetrazapentacyclo[19.3.1.19,12.03,8.011,16]hexacosa-1(25),3(8),4,6,9(26),11,21,23-octaen-13-one
CID 169252589

Frequently Asked Questions

What is the IUPAC name of CID 169252767?
The IUPAC name of CID 169252767 (CID 169252767) is not available.
What is the SMILES notation for CID 169252767?
The canonical SMILES for CID 169252767 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]NC(=O)N[I-]Nc1cnccc1-2.
What is the InChIKey of CID 169252767?
The InChIKey is IPRRNARBQUIMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FI2N7O3/c1-33-18-10(21)3-2-4-11(18)25-17-15-12-7-14(27-19(15)31)22-29-20(32)30-23-28-13-8-24-6-5-9(13)16(17)26-12/h2-6,8,14,25-26,28H,7H2,1H3,(H,27,31)(H2,29,30,32)/q-2.
What are the key properties of CID 169252767?
CID 169252767 has a molecular weight of 677.22 g/mol, XLogP of -3.77, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252767 is sourced from PubChem (CID 169252767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).