CID 170754550

C24H21B2FN4O5 — CID 170754550

IUPAC—
SMILES[B]C([B])(O)n1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5COC[C@@H]5N4)c(F)c3)cc21
InChIInChI=1S/C24H21B2FN4O5/c25-24(26,34)31-20-8-13(3-4-21(20)36-23(31)33)12-1-2-14(17(27)6-12)5-16(9-28)29-22(32)18-7-15-10-35-11-19(15)30-18/h1-4,6,8,15-16,18-19,30,34H,5,7,10-11H2,(H,29,32)/t15-,16+,18+,19+/m1/s1
InChIKeyHQOLGCSWZGLODX-NEPXVJNWSA-N
MW486.08 g/mol
LogP0.23
Rot. Bonds6

About CID 170754550

CID 170754550 (PubChem CID 170754550) has the molecular formula C24H21B2FN4O5 and a molecular weight of 486.08 g/mol.

Molecular Properties

Compound NameCID 170754550
PubChem CID170754550
Molecular FormulaC24H21B2FN4O5
Molecular Weight486.08 g/mol
Exact Mass486.17
IUPAC Name—
SMILES[B]C([B])(O)n1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5COC[C@@H]5N4)c(F)c3)cc21
InChIInChI=1S/C24H21B2FN4O5/c25-24(26,34)31-20-8-13(3-4-21(20)36-23(31)33)12-1-2-14(17(27)6-12)5-16(9-28)29-22(32)18-7-15-10-35-11-19(15)30-18/h1-4,6,8,15-16,18-19,30,34H,5,7,10-11H2,(H,29,32)/t15-,16+,18+,19+/m1/s1
InChIKeyHQOLGCSWZGLODX-NEPXVJNWSA-N
XLogP0.23
TPSA129.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.08
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 170754731
CID 170754731
N-[1-cyano-2-[4-(4-cyanophenyl)-2-fluorophenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754283
CID 170754659
CID 170754659
(2R,3aS,6aR)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754294
(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170754438
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175985997
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175985983
(2R,3aS,6aR)-N-[(1S)-2-[4-[2-[5-[4-[(2S)-2-[[(2S,3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carbonyl]amino]-2-cyanoethyl]phenyl]-3-methyl-2-oxo-1,3-benzoxazol-7-yl]-4-cyanophenyl]phenyl]-1-cyanoethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754498
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 170754442
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide;hydrate
CID 169494456
(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754362
(7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,6-dioxa-9-azaspiro[3.6]decane-7-carboxamide
CID 177088990

Frequently Asked Questions

What is the IUPAC name of CID 170754550?
The IUPAC name of CID 170754550 (CID 170754550) is not available.
What is the SMILES notation for CID 170754550?
The canonical SMILES for CID 170754550 is [B]C([B])(O)n1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H]5COC[C@@H]5N4)c(F)c3)cc21.
What is the InChIKey of CID 170754550?
The InChIKey is HQOLGCSWZGLODX-NEPXVJNWSA-N. The full InChI is InChI=1S/C24H21B2FN4O5/c25-24(26,34)31-20-8-13(3-4-21(20)36-23(31)33)12-1-2-14(17(27)6-12)5-16(9-28)29-22(32)18-7-15-10-35-11-19(15)30-18/h1-4,6,8,15-16,18-19,30,34H,5,7,10-11H2,(H,29,32)/t15-,16+,18+,19+/m1/s1.
What are the key properties of CID 170754550?
CID 170754550 has a molecular weight of 486.08 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170754550 is sourced from PubChem (CID 170754550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).