CID 88973220

C15H20BFN6O — CID 88973220

IUPAC—
SMILES[B]N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C15H20BFN6O/c16-23(8-15(24)22-7-12(17)4-14(22)5-18)13-2-1-11(3-13)6-21-10-19-9-20-21/h9-14H,1-4,6-8H2/t11-,12-,13+,14-/m0/s1
InChIKeyCPBIZKHCCQADHV-FQUUOJAGSA-N
MW330.18 g/mol
LogP0.29
Rot. Bonds5

About CID 88973220

CID 88973220 (PubChem CID 88973220) has the molecular formula C15H20BFN6O and a molecular weight of 330.18 g/mol.

Molecular Properties

Compound NameCID 88973220
PubChem CID88973220
Molecular FormulaC15H20BFN6O
Molecular Weight330.18 g/mol
Exact Mass330.18
IUPAC Name—
SMILES[B]N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C15H20BFN6O/c16-23(8-15(24)22-7-12(17)4-14(22)5-18)13-2-1-11(3-13)6-21-10-19-9-20-21/h9-14H,1-4,6-8H2/t11-,12-,13+,14-/m0/s1
InChIKeyCPBIZKHCCQADHV-FQUUOJAGSA-N
XLogP0.29
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
CID 66924170
(2S,4S)-4-fluoro-1-[3-[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]propanoyl]pyrrolidine-2-carbonitrile
CID 58154376
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 11623906
(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 130315523
(2S,4S)-4-fluoro-1-[2-[methyl-[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-yl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;methanesulfonic acid
CID 87402085
molecular hydrogen;(2S)-1-[2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrofluoride
CID 164588371
(2S,4R)-4-fluoro-1-[2-[[1-(1,2,4-triazol-1-ylmethyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24853011
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 70255389
cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid
CID 68830379
cis-(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine
CID 59689224
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 58845514

Frequently Asked Questions

What is the IUPAC name of CID 88973220?
The IUPAC name of CID 88973220 (CID 88973220) is not available.
What is the SMILES notation for CID 88973220?
The canonical SMILES for CID 88973220 is [B]N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of CID 88973220?
The InChIKey is CPBIZKHCCQADHV-FQUUOJAGSA-N. The full InChI is InChI=1S/C15H20BFN6O/c16-23(8-15(24)22-7-12(17)4-14(22)5-18)13-2-1-11(3-13)6-21-10-19-9-20-21/h9-14H,1-4,6-8H2/t11-,12-,13+,14-/m0/s1.
What are the key properties of CID 88973220?
CID 88973220 has a molecular weight of 330.18 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88973220 is sourced from PubChem (CID 88973220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).