CID 174071121

C25H28BF4N3O2 — CID 174071121

IUPAC—
SMILES[B]C1(Oc2cc(C(F)(F)F)c(-c3cc(F)ccc3C)nn2)C[C@H]2CN(CC3CCOCC3)C[C@H]2C1
InChIInChI=1S/C25H28BF4N3O2/c1-15-2-3-19(27)8-20(15)23-21(25(28,29)30)9-22(31-32-23)35-24(26)10-17-13-33(14-18(17)11-24)12-16-4-6-34-7-5-16/h2-3,8-9,16-18H,4-7,10-14H2,1H3/t17-,18+,24?
InChIKeyNTUAINMRLWSQJM-QLCVBSLISA-N
MW489.32 g/mol
LogP4.62
Rot. Bonds5

About CID 174071121

CID 174071121 (PubChem CID 174071121) has the molecular formula C25H28BF4N3O2 and a molecular weight of 489.32 g/mol.

Molecular Properties

Compound NameCID 174071121
PubChem CID174071121
Molecular FormulaC25H28BF4N3O2
Molecular Weight489.32 g/mol
Exact Mass489.22
IUPAC Name—
SMILES[B]C1(Oc2cc(C(F)(F)F)c(-c3cc(F)ccc3C)nn2)C[C@H]2CN(CC3CCOCC3)C[C@H]2C1
InChIInChI=1S/C25H28BF4N3O2/c1-15-2-3-19(27)8-20(15)23-21(25(28,29)30)9-22(31-32-23)35-24(26)10-17-13-33(14-18(17)11-24)12-16-4-6-34-7-5-16/h2-3,8-9,16-18H,4-7,10-14H2,1H3/t17-,18+,24?
InChIKeyNTUAINMRLWSQJM-QLCVBSLISA-N
XLogP4.62
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795278
(3aR,6aS)-N-[6-(3-fluorophenyl)-4-(trifluoromethyl)pyridazin-3-yl]-5-methyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine
CID 156899289
(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyridazin-3-yl]-2-[dideuterio(oxan-4-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795148
N-[6-(5-fluoro-2-methylphenyl)-4-methylsulfonylpyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 167431515
(3aS,6aS)-N-[6-(2,4-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899147
(3aS,6aR)-N-[6-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[(4-methyloxolan-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899151
(3aR,6aS)-N-[6-(5-fluoro-2-methoxyphenyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578406
(3aS,6aR)-2-[dideuterio(oxan-4-yl)methyl]-N-[6-(2,5-difluorophenyl)-5-methyl-4-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175884193
(3aS,6aR)-N-[6-(2,5-dimethylphenyl)-4-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156899241
(3aS,6aR)-5-[[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]methyl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 161011811
[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-2,6-difluorophenyl]methanol
CID 168795126
[4-[6-[[(3aR,6aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-fluorophenyl]methanol
CID 168795190

Frequently Asked Questions

What is the IUPAC name of CID 174071121?
The IUPAC name of CID 174071121 (CID 174071121) is not available.
What is the SMILES notation for CID 174071121?
The canonical SMILES for CID 174071121 is [B]C1(Oc2cc(C(F)(F)F)c(-c3cc(F)ccc3C)nn2)C[C@H]2CN(CC3CCOCC3)C[C@H]2C1.
What is the InChIKey of CID 174071121?
The InChIKey is NTUAINMRLWSQJM-QLCVBSLISA-N. The full InChI is InChI=1S/C25H28BF4N3O2/c1-15-2-3-19(27)8-20(15)23-21(25(28,29)30)9-22(31-32-23)35-24(26)10-17-13-33(14-18(17)11-24)12-16-4-6-34-7-5-16/h2-3,8-9,16-18H,4-7,10-14H2,1H3/t17-,18+,24?.
What are the key properties of CID 174071121?
CID 174071121 has a molecular weight of 489.32 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174071121 is sourced from PubChem (CID 174071121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).