CID 170754731

C24H20B3FN4O4 — CID 170754731

IUPAC—
SMILES[B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5COCC5N4)c(F)c3)cc21
InChIInChI=1S/C24H20B3FN4O4/c25-24(26,27)32-20-8-13(3-4-21(20)36-23(32)34)12-1-2-14(17(28)6-12)5-16(9-29)30-22(33)18-7-15-10-35-11-19(15)31-18/h1-4,6,8,15-16,18-19,31H,5,7,10-11H2,(H,30,33)
InChIKeyWULZACRIEGBIBN-UHFFFAOYSA-N
MW479.88 g/mol
LogP0.40
Rot. Bonds6

About CID 170754731

CID 170754731 (PubChem CID 170754731) has the molecular formula C24H20B3FN4O4 and a molecular weight of 479.88 g/mol.

Molecular Properties

Compound NameCID 170754731
PubChem CID170754731
Molecular FormulaC24H20B3FN4O4
Molecular Weight479.88 g/mol
Exact Mass480.17
IUPAC Name—
SMILES[B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5COCC5N4)c(F)c3)cc21
InChIInChI=1S/C24H20B3FN4O4/c25-24(26,27)32-20-8-13(3-4-21(20)36-23(32)34)12-1-2-14(17(28)6-12)5-16(9-29)30-22(33)18-7-15-10-35-11-19(15)31-18/h1-4,6,8,15-16,18-19,31H,5,7,10-11H2,(H,30,33)
InChIKeyWULZACRIEGBIBN-UHFFFAOYSA-N
XLogP0.40
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.88
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 170754550
CID 170754550
CID 170754659
CID 170754659
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
(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
CID 170754218
CID 170754218
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
(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-[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

Frequently Asked Questions

What is the IUPAC name of CID 170754731?
The IUPAC name of CID 170754731 (CID 170754731) is not available.
What is the SMILES notation for CID 170754731?
The canonical SMILES for CID 170754731 is [B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CC5COCC5N4)c(F)c3)cc21.
What is the InChIKey of CID 170754731?
The InChIKey is WULZACRIEGBIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B3FN4O4/c25-24(26,27)32-20-8-13(3-4-21(20)36-23(32)34)12-1-2-14(17(28)6-12)5-16(9-29)30-22(33)18-7-15-10-35-11-19(15)31-18/h1-4,6,8,15-16,18-19,31H,5,7,10-11H2,(H,30,33).
What are the key properties of CID 170754731?
CID 170754731 has a molecular weight of 479.88 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170754731 is sourced from PubChem (CID 170754731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).