CID 158198737

C69H57BF12N15O9 — CID 158198737

IUPAC—
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.COC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.COC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.[B]
InChIInChI=1S/3C23H19F4N5O3.B/c3*1-31-20(34)23(30-21(31)28,14-6-3-5-13(9-14)16-7-4-8-29-18(16)24)15-10-17(19(33)35-2)32(11-15)12-22(25,26)27;/h3*3-11H,12H2,1-2H3,(H2,28,30);/t2*23-;;/m10../s1
InChIKeyIAWYKCRIRYYWKP-MRMAFYIGSA-N
MW1479.10 g/mol
LogP8.82
Rot. Bonds15

About CID 158198737

CID 158198737 (PubChem CID 158198737) has the molecular formula C69H57BF12N15O9 and a molecular weight of 1479.10 g/mol.

Molecular Properties

Compound NameCID 158198737
PubChem CID158198737
Molecular FormulaC69H57BF12N15O9
Molecular Weight1479.10 g/mol
Exact Mass1478.44
IUPAC Name—
SMILESCOC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.COC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.COC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.[B]
InChIInChI=1S/3C23H19F4N5O3.B/c3*1-31-20(34)23(30-21(31)28,14-6-3-5-13(9-14)16-7-4-8-29-18(16)24)15-10-17(19(33)35-2)32(11-15)12-22(25,26)27;/h3*3-11H,12H2,1-2H3,(H2,28,30);/t2*23-;;/m10../s1
InChIKeyIAWYKCRIRYYWKP-MRMAFYIGSA-N
XLogP8.82
TPSA308.43 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.10
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methane;methyl 4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4S)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;methyl 4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate;sulfane
CID 159863644
methyl 4-[2-amino-4-[3-(5-cyano-2-fluorophenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 15949371
CID 161228017
CID 161228017
methyl 4-[2-amino-4-(3-bromophenyl)-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 59772738
2-amino-5-[3,4-bis(oxiran-2-yl)phenyl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 89138384
acetic acid;[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] 2-methoxyethanesulfonate
CID 87682085
4-[(4R)-2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]-1-(2-fluoroethyl)pyrrole-2-carboxylic acid
CID 68705282
2-amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-(2-propanoyl-2,3-dihydrothiophen-4-yl)imidazol-4-one
CID 67569613
[3-[2-amino-4-[3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] morpholine-4-sulfonate
CID 69082181
2-amino-3-methyl-5-phenyl-5-(3-quinolin-5-ylphenyl)imidazol-4-one
CID 25063649
2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-5-(3-hydroxyphenyl)-3-methylimidazol-4-one
CID 59772735
(5R)-2-amino-5-[1-(cyclopropylmethyl)-5-propanoyl-2,3-dihydropyrrol-3-yl]-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one
CID 70875695

Frequently Asked Questions

What is the IUPAC name of CID 158198737?
The IUPAC name of CID 158198737 (CID 158198737) is not available.
What is the SMILES notation for CID 158198737?
The canonical SMILES for CID 158198737 is COC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.COC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.COC(=O)c1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1CC(F)(F)F.[B].
What is the InChIKey of CID 158198737?
The InChIKey is IAWYKCRIRYYWKP-MRMAFYIGSA-N. The full InChI is InChI=1S/3C23H19F4N5O3.B/c3*1-31-20(34)23(30-21(31)28,14-6-3-5-13(9-14)16-7-4-8-29-18(16)24)15-10-17(19(33)35-2)32(11-15)12-22(25,26)27;/h3*3-11H,12H2,1-2H3,(H2,28,30);/t2*23-;;/m10../s1.
What are the key properties of CID 158198737?
CID 158198737 has a molecular weight of 1479.10 g/mol, XLogP of 8.82, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158198737 is sourced from PubChem (CID 158198737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).