benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

C21H19BrFN5O4 — CID 86722050

IUPACbenzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncc(F)c1
InChIInChI=1S/C21H19BrFN5O4/c1-13(25-21(31)32-12-14-5-3-2-4-6-14)19(29)27-28-8-7-17(22)18(28)20(30)26-16-9-15(23)10-24-11-16/h2-11,13H,12H2,1H3,(H,25,31)(H,26,30)(H,27,29)/t13-/m0/s1
InChIKeyCHUPAWZZTYVUKO-ZDUSSCGKSA-N
MW504.32 g/mol
LogP3.42
Rot. Bonds7

About benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 86722050) has the molecular formula C21H19BrFN5O4 and a molecular weight of 504.32 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID86722050
Molecular FormulaC21H19BrFN5O4
Molecular Weight504.32 g/mol
Exact Mass503.06
IUPAC Namebenzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncc(F)c1
InChIInChI=1S/C21H19BrFN5O4/c1-13(25-21(31)32-12-14-5-3-2-4-6-14)19(29)27-28-8-7-17(22)18(28)20(30)26-16-9-15(23)10-24-11-16/h2-11,13H,12H2,1H3,(H,25,31)(H,26,30)(H,27,29)/t13-/m0/s1
InChIKeyCHUPAWZZTYVUKO-ZDUSSCGKSA-N
XLogP3.42
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Fluorophenyl)methyl 4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10270687
2-[[3-Bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 70979205
[1-[[3-Bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
CID 70979819
(S)-Benzyl 1-(3-bromo-2-(6-(trifluoromethyl)pyridin-2-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722053
(S)-tert-Butyl 4-(benzyloxy)-1-(3-bromo-2-(3,5-difluorophenylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxobutan-2-ylcarbamate
CID 86722061
(2S,4R)-tert-Butyl 4-(benzyloxy)-2-(3-bromo-2-(3,5-difluorophenylcarbamoyl)-1 H-pyrrol-1-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 86722063
tert-butyl N-[1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90200389
tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90200390
tert-butyl N-[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
CID 90200579
Tert-butyl 2-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 90200734
[1-[5-Bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
CID 118433833
(S)-tert-Butyl (3-(benzyloxy)-1-(5-bromo-3-(3,5-difluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl)carbamate
CID 131736114

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 86722050) is benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncc(F)c1.
What is the InChIKey of benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CHUPAWZZTYVUKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19BrFN5O4/c1-13(25-21(31)32-12-14-5-3-2-4-6-14)19(29)27-28-8-7-17(22)18(28)20(30)26-16-9-15(23)10-24-11-16/h2-11,13H,12H2,1H3,(H,25,31)(H,26,30)(H,27,29)/t13-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 504.32 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86722050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).