(2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid

C18H12BrF2N3O3 — CID 97259425

IUPAC(2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccc(F)cc1F)c1cn(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C18H12BrF2N3O3/c19-10-1-4-12(5-2-10)24-8-15(22-9-24)17(25)23-16(18(26)27)13-6-3-11(20)7-14(13)21/h1-9,16H,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyQOXYOIBDNQQOSV-INIZCTEOSA-N
MW436.21 g/mol
LogP3.47
Rot. Bonds5

About (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid

(2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid (PubChem CID 97259425) has the molecular formula C18H12BrF2N3O3 and a molecular weight of 436.21 g/mol. Its IUPAC name is (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid
PubChem CID97259425
Molecular FormulaC18H12BrF2N3O3
Molecular Weight436.21 g/mol
Exact Mass435.00
IUPAC Name(2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccc(F)cc1F)c1cn(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C18H12BrF2N3O3/c19-10-1-4-12(5-2-10)24-8-15(22-9-24)17(25)23-16(18(26)27)13-6-3-11(20)7-14(13)21/h1-9,16H,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyQOXYOIBDNQQOSV-INIZCTEOSA-N
XLogP3.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid
CID 75445866
1-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)imidazole-4-carboxamide
CID 109468525
(2R)-2-(2,4-difluorophenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)acetic acid
CID 97202424
1-(4-bromophenyl)-N-(3-hydroxypropyl)imidazole-4-carboxamide
CID 109468078
2-acetamido-2-(4-bromo-2-fluorophenyl)acetic acid
CID 63701357
(2R)-2-(2,4-difluorophenyl)-2-(methylamino)acetic acid
CID 93280033
(2S)-2-(2,4-difluorophenyl)-2-(quinoline-6-carbonylamino)acetic acid
CID 97259411
1-(3,5-dibromophenyl)-N-methylimidazole-4-carboxamide
CID 142342366
2-(2,4-difluorophenyl)-2-(4-fluoroanilino)acetic acid
CID 60992205
1-(2-bromo-5-fluorophenyl)imidazole-4-carboxylic acid
CID 107639020
methyl 2-(4-bromoanilino)-2-(2,4-difluorophenyl)acetate
CID 60993846
2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
CID 154877134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid?
The IUPAC name of (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid (CID 97259425) is (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid.
What is the SMILES notation for (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid?
The canonical SMILES for (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid is O=C(N[C@H](C(=O)O)c1ccc(F)cc1F)c1cn(-c2ccc(Br)cc2)cn1.
What is the InChIKey of (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid?
The InChIKey is QOXYOIBDNQQOSV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12BrF2N3O3/c19-10-1-4-12(5-2-10)24-8-15(22-9-24)17(25)23-16(18(26)27)13-6-3-11(20)7-14(13)21/h1-9,16H,(H,23,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid?
(2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid has a molecular weight of 436.21 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-bromophenyl)imidazole-4-carbonyl]amino]-2-(2,4-difluorophenyl)acetic acid is sourced from PubChem (CID 97259425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).