CID 154689138

C24H22CmFN6O2- — CID 154689138

IUPAC—
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)N3C[CH-]C3)C4)n[nH]c2c1.[Cm]
InChIInChI=1S/C24H22FN6O2.Cm/c1-2-13-9-21(32)17(25)10-16(13)14-4-5-15-18(8-14)28-29-22(15)23-26-19-11-31(12-20(19)27-23)24(33)30-6-3-7-30;/h3-5,8-10,32H,2,6-7,11-12H2,1H3,(H,26,27)(H,28,29);/q-1;
InChIKeyKCCRRYMTGOFXTB-UHFFFAOYSA-N
MW692.48 g/mol
LogP3.98
Rot. Bonds3

About CID 154689138

CID 154689138 (PubChem CID 154689138) has the molecular formula C24H22CmFN6O2- and a molecular weight of 692.48 g/mol.

Molecular Properties

Compound NameCID 154689138
PubChem CID154689138
Molecular FormulaC24H22CmFN6O2-
Molecular Weight692.48 g/mol
Exact Mass688.24
IUPAC Name—
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)N3C[CH-]C3)C4)n[nH]c2c1.[Cm]
InChIInChI=1S/C24H22FN6O2.Cm/c1-2-13-9-21(32)17(25)10-16(13)14-4-5-15-18(8-14)28-29-22(15)23-26-19-11-31(12-20(19)27-23)24(33)30-6-3-7-30;/h3-5,8-10,32H,2,6-7,11-12H2,1H3,(H,26,27)(H,28,29);/q-1;
InChIKeyKCCRRYMTGOFXTB-UHFFFAOYSA-N
XLogP3.98
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 154689237
2-cyclopropyl-1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]ethanone
CID 154689200
5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazol-6-yl]phenol
CID 154689253
2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-N-(oxolan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxamide
CID 154689160
(6S)-5-ethyl-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302007
[(1S,5R)-2-azabicyclo[3.1.0]hexan-1-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 146563090
4-[3-[5-(2-aminoethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 137226788
5-chloropyrazine-2-carboxylic acid;(5-chloropyrazin-2-yl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;5-ethyl-2-fluoro-4-[3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]phenol
CID 158179729
5-ethyl-2-fluoro-4-[3-[5-[2-(2,2,3,3-tetramethylazetidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
CID 137243682
4-[3-[5-(azetidin-3-yl)-6-(hydroxymethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 137302039
[3-(dimethylamino)azetidin-1-yl]-[(6S)-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone
CID 137302029
[5-[(6S)-4,6-dimethyl-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 163257128

Frequently Asked Questions

What is the IUPAC name of CID 154689138?
The IUPAC name of CID 154689138 (CID 154689138) is not available.
What is the SMILES notation for CID 154689138?
The canonical SMILES for CID 154689138 is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)N3C[CH-]C3)C4)n[nH]c2c1.[Cm].
What is the InChIKey of CID 154689138?
The InChIKey is KCCRRYMTGOFXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN6O2.Cm/c1-2-13-9-21(32)17(25)10-16(13)14-4-5-15-18(8-14)28-29-22(15)23-26-19-11-31(12-20(19)27-23)24(33)30-6-3-7-30;/h3-5,8-10,32H,2,6-7,11-12H2,1H3,(H,26,27)(H,28,29);/q-1;.
What are the key properties of CID 154689138?
CID 154689138 has a molecular weight of 692.48 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154689138 is sourced from PubChem (CID 154689138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).