N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide

C26H28BrF2N3O2 — CID 68755291

IUPACN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cccc(F)c2F)CC1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H28BrF2N3O2/c27-18-6-4-16(5-7-18)14-21(24(30)33)32(22-15-31-12-8-17(22)9-13-31)25(34)26(10-11-26)19-2-1-3-20(28)23(19)29/h1-7,17,21-22H,8-15H2,(H2,30,33)/t21-,22+/m0/s1
InChIKeyUVCDDDSESHDTAK-FCHUYYIVSA-N
MW532.43 g/mol
LogP3.78
Rot. Bonds7

About N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide (PubChem CID 68755291) has the molecular formula C26H28BrF2N3O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide
PubChem CID68755291
Molecular FormulaC26H28BrF2N3O2
Molecular Weight532.43 g/mol
Exact Mass531.13
IUPAC NameN-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cccc(F)c2F)CC1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H28BrF2N3O2/c27-18-6-4-16(5-7-18)14-21(24(30)33)32(22-15-31-12-8-17(22)9-13-31)25(34)26(10-11-26)19-2-1-3-20(28)23(19)29/h1-7,17,21-22H,8-15H2,(H2,30,33)/t21-,22+/m0/s1
InChIKeyUVCDDDSESHDTAK-FCHUYYIVSA-N
XLogP3.78
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide (CID 68755291) is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2cccc(F)c2F)CC1)[C@@H]1CN2CCC1CC2.
What is the InChIKey of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is UVCDDDSESHDTAK-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H28BrF2N3O2/c27-18-6-4-16(5-7-18)14-21(24(30)33)32(22-15-31-12-8-17(22)9-13-31)25(34)26(10-11-26)19-2-1-3-20(28)23(19)29/h1-7,17,21-22H,8-15H2,(H2,30,33)/t21-,22+/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide?
N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 532.43 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3-difluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 68755291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).