1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide

C23H23BrF2N6O — CID 156826023

IUPAC1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide
SMILESCn1cnc2c1CC[C@H]2NC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)cc2Br)c1
InChIInChI=1S/C23H23BrF2N6O/c1-30-12-27-21-19(4-5-20(21)30)29-22(33)14-7-28-32(9-14)8-13-2-3-15(6-18(13)24)31-10-16-17(11-31)23(16,25)26/h2-3,6-7,9,12,16-17,19H,4-5,8,10-11H2,1H3,(H,29,33)/t16?,17?,19-/m1/s1
InChIKeyBSIXUCXGECDGSO-FAFZWHIHSA-N
MW517.38 g/mol
LogP3.55
Rot. Bonds5

About 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide

1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide (PubChem CID 156826023) has the molecular formula C23H23BrF2N6O and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide
PubChem CID156826023
Molecular FormulaC23H23BrF2N6O
Molecular Weight517.38 g/mol
Exact Mass516.11
IUPAC Name1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide
SMILESCn1cnc2c1CC[C@H]2NC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)cc2Br)c1
InChIInChI=1S/C23H23BrF2N6O/c1-30-12-27-21-19(4-5-20(21)30)29-22(33)14-7-28-32(9-14)8-13-2-3-15(6-18(13)24)31-10-16-17(11-31)23(16,25)26/h2-3,6-7,9,12,16-17,19H,4-5,8,10-11H2,1H3,(H,29,33)/t16?,17?,19-/m1/s1
InChIKeyBSIXUCXGECDGSO-FAFZWHIHSA-N
XLogP3.55
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide (CID 156826023) is 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide is Cn1cnc2c1CC[C@H]2NC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)cc2Br)c1.
What is the InChIKey of 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?
The InChIKey is BSIXUCXGECDGSO-FAFZWHIHSA-N. The full InChI is InChI=1S/C23H23BrF2N6O/c1-30-12-27-21-19(4-5-20(21)30)29-22(33)14-7-28-32(9-14)8-13-2-3-15(6-18(13)24)31-10-16-17(11-31)23(16,25)26/h2-3,6-7,9,12,16-17,19H,4-5,8,10-11H2,1H3,(H,29,33)/t16?,17?,19-/m1/s1.
What are the key properties of 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide?
1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide has a molecular weight of 517.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 156826023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).