CID 171817386

C29H26BrFIN6O3- — CID 171817386

IUPAC—
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)[I-][C@@H]23)c2cc(F)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H26BrFIN6O3/c1-14-5-6-24(30)35-26(14)36-27(41)23-9-29(4)28(32-29)38(23)25(40)13-37-12-20(15(2)39)19-7-18(21(31)8-22(19)37)17-10-33-16(3)34-11-17/h5-8,10-12,23,28H,9,13H2,1-4H3,(H,35,36,41)/q-1/t23-,28-,29+/m0/s1
InChIKeyHAMXIPZZKNVSPR-WTWMYVDVSA-N
MW732.37 g/mol
LogP1.64
Rot. Bonds6

About CID 171817386

CID 171817386 (PubChem CID 171817386) has the molecular formula C29H26BrFIN6O3- and a molecular weight of 732.37 g/mol.

Molecular Properties

Compound NameCID 171817386
PubChem CID171817386
Molecular FormulaC29H26BrFIN6O3-
Molecular Weight732.37 g/mol
Exact Mass731.03
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)[I-][C@@H]23)c2cc(F)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H26BrFIN6O3/c1-14-5-6-24(30)35-26(14)36-27(41)23-9-29(4)28(32-29)38(23)25(40)13-37-12-20(15(2)39)19-7-18(21(31)8-22(19)37)17-10-33-16(3)34-11-17/h5-8,10-12,23,28H,9,13H2,1-4H3,(H,35,36,41)/q-1/t23-,28-,29+/m0/s1
InChIKeyHAMXIPZZKNVSPR-WTWMYVDVSA-N
XLogP1.64
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 156837483
CID 156837483
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318628
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(1-fluoroethyl)pyrimidin-5-yl]-7-methylindol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316698
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-6-carboxylate
CID 153298463
(1R,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 171817695
(3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 167316544
(1S,3S,4R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 172849736
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 137462267
CID 171817609
CID 171817609
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-4-fluoro-3-methyl-2-pyridinyl)-3-deuterio-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176786613
(1R,3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643092
(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.2.0]hept-6-ene-3-carboxamide
CID 167213331

Frequently Asked Questions

What is the IUPAC name of CID 171817386?
The IUPAC name of CID 171817386 (CID 171817386) is not available.
What is the SMILES notation for CID 171817386?
The canonical SMILES for CID 171817386 is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)[I-][C@@H]23)c2cc(F)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of CID 171817386?
The InChIKey is HAMXIPZZKNVSPR-WTWMYVDVSA-N. The full InChI is InChI=1S/C29H26BrFIN6O3/c1-14-5-6-24(30)35-26(14)36-27(41)23-9-29(4)28(32-29)38(23)25(40)13-37-12-20(15(2)39)19-7-18(21(31)8-22(19)37)17-10-33-16(3)34-11-17/h5-8,10-12,23,28H,9,13H2,1-4H3,(H,35,36,41)/q-1/t23-,28-,29+/m0/s1.
What are the key properties of CID 171817386?
CID 171817386 has a molecular weight of 732.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171817386 is sourced from PubChem (CID 171817386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).