CID 174064214

C27H33B2F3N4O — CID 174064214

IUPAC—
SMILES[B]C([B])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(F)c4F)nn3)C[C@H]2C1
InChIInChI=1S/C27H33B2F3N4O/c1-25(2)11-17(12-26(3,4)37-25)27(28,29)36-13-15-7-19(8-16(15)14-36)33-23-6-5-22(34-35-23)20-9-18(30)10-21(31)24(20)32/h5-6,9-10,15-17,19H,7-8,11-14H2,1-4H3,(H,33,35)/t15-,16+,19?
InChIKeyMWEGPSPHDSYLCK-MCPYQZEQSA-N
MW508.21 g/mol
LogP4.66
Rot. Bonds5

About CID 174064214

CID 174064214 (PubChem CID 174064214) has the molecular formula C27H33B2F3N4O and a molecular weight of 508.21 g/mol.

Molecular Properties

Compound NameCID 174064214
PubChem CID174064214
Molecular FormulaC27H33B2F3N4O
Molecular Weight508.21 g/mol
Exact Mass508.28
IUPAC Name—
SMILES[B]C([B])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(F)c4F)nn3)C[C@H]2C1
InChIInChI=1S/C27H33B2F3N4O/c1-25(2)11-17(12-26(3,4)37-25)27(28,29)36-13-15-7-19(8-16(15)14-36)33-23-6-5-22(34-35-23)20-9-18(30)10-21(31)24(20)32/h5-6,9-10,15-17,19H,7-8,11-14H2,1-4H3,(H,33,35)/t15-,16+,19?
InChIKeyMWEGPSPHDSYLCK-MCPYQZEQSA-N
XLogP4.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.21
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(2,2,6,6-tetramethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 166793738
(3aS)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-2-(2,2-dimethyloxan-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 166806784
(3aS,6aR)-2-[dideuterio-(2,2,6,6-tetramethyloxan-4-yl)methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175998626
N-[3-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4,5-difluorophenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 175791534
(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 156511252
(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
N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-cycloheptyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 168795105
2-[6-[[(3aS,6aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-4-fluorobenzonitrile
CID 142563557
2-[dideuterio-[(4S)-2,2-dimethyloxan-4-yl]methyl]-N-[6-[2-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 169222023
(1S,5R)-N-[6-(2,5-difluorophenyl)pyridazin-3-yl]-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 139371184
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
(3aR,6aS)-2-[dideuterio-(2,2-dimethyloxan-4-yl)methyl]-N-[6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 171600835

Frequently Asked Questions

What is the IUPAC name of CID 174064214?
The IUPAC name of CID 174064214 (CID 174064214) is not available.
What is the SMILES notation for CID 174064214?
The canonical SMILES for CID 174064214 is [B]C([B])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(F)c4F)nn3)C[C@H]2C1.
What is the InChIKey of CID 174064214?
The InChIKey is MWEGPSPHDSYLCK-MCPYQZEQSA-N. The full InChI is InChI=1S/C27H33B2F3N4O/c1-25(2)11-17(12-26(3,4)37-25)27(28,29)36-13-15-7-19(8-16(15)14-36)33-23-6-5-22(34-35-23)20-9-18(30)10-21(31)24(20)32/h5-6,9-10,15-17,19H,7-8,11-14H2,1-4H3,(H,33,35)/t15-,16+,19?.
What are the key properties of CID 174064214?
CID 174064214 has a molecular weight of 508.21 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064214 is sourced from PubChem (CID 174064214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).