CID 169252775

C25H28FIN5O2- — CID 169252775

IUPAC—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]CCC(C)CCNc1cnccc1-2
InChIInChI=1S/C25H28FIN5O2/c1-14-6-9-27-20-12-18-21(25(33)32-20)23(30-17-5-3-4-16(26)24(17)34-2)22(31-18)15-8-10-28-13-19(15)29-11-7-14/h3-5,8,10,13-14,20,29-31H,6-7,9,11-12H2,1-2H3,(H,32,33)/q-1
InChIKeyMEBFDASKBJGZCA-UHFFFAOYSA-N
MW576.43 g/mol
LogP1.51
Rot. Bonds3

About CID 169252775

CID 169252775 (PubChem CID 169252775) has the molecular formula C25H28FIN5O2- and a molecular weight of 576.43 g/mol.

Molecular Properties

Compound NameCID 169252775
PubChem CID169252775
Molecular FormulaC25H28FIN5O2-
Molecular Weight576.43 g/mol
Exact Mass576.13
IUPAC Name—
SMILESCOc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]CCC(C)CCNc1cnccc1-2
InChIInChI=1S/C25H28FIN5O2/c1-14-6-9-27-20-12-18-21(25(33)32-20)23(30-17-5-3-4-16(26)24(17)34-2)22(31-18)15-8-10-28-13-19(15)29-11-7-14/h3-5,8,10,13-14,20,29-31H,6-7,9,11-12H2,1-2H3,(H,32,33)/q-1
InChIKeyMEBFDASKBJGZCA-UHFFFAOYSA-N
XLogP1.51
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.43
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

CID 169252927
CID 169252927
CID 169252767
CID 169252767
CID 169252875
CID 169252875
CID 169253148
CID 169253148
CID 169252962
CID 169252962
CID 169252920
CID 169252920
(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 169252760
CID 169252760
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

Frequently Asked Questions

What is the IUPAC name of CID 169252775?
The IUPAC name of CID 169252775 (CID 169252775) is not available.
What is the SMILES notation for CID 169252775?
The canonical SMILES for CID 169252775 is COc1c(F)cccc1Nc1c2[nH]c3c1C(=O)NC(C3)[I-]CCC(C)CCNc1cnccc1-2.
What is the InChIKey of CID 169252775?
The InChIKey is MEBFDASKBJGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FIN5O2/c1-14-6-9-27-20-12-18-21(25(33)32-20)23(30-17-5-3-4-16(26)24(17)34-2)22(31-18)15-8-10-28-13-19(15)29-11-7-14/h3-5,8,10,13-14,20,29-31H,6-7,9,11-12H2,1-2H3,(H,32,33)/q-1.
What are the key properties of CID 169252775?
CID 169252775 has a molecular weight of 576.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169252775 is sourced from PubChem (CID 169252775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).