benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

C22H19BrF3N5O4 — CID 86722053

IUPACbenzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H19BrF3N5O4/c1-13(27-21(34)35-12-14-6-3-2-4-7-14)19(32)30-31-11-10-15(23)18(31)20(33)29-17-9-5-8-16(28-17)22(24,25)26/h2-11,13H,12H2,1H3,(H,27,34)(H,30,32)(H,28,29,33)/t13-/m0/s1
InChIKeyQACPYQLYOGQUBP-ZDUSSCGKSA-N
MW554.32 g/mol
LogP4.30
Rot. Bonds7

About benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 86722053) has the molecular formula C22H19BrF3N5O4 and a molecular weight of 554.32 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID86722053
Molecular FormulaC22H19BrF3N5O4
Molecular Weight554.32 g/mol
Exact Mass553.06
IUPAC Namebenzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H19BrF3N5O4/c1-13(27-21(34)35-12-14-6-3-2-4-7-14)19(32)30-31-11-10-15(23)18(31)20(33)29-17-9-5-8-16(28-17)22(24,25)26/h2-11,13H,12H2,1H3,(H,27,34)(H,30,32)(H,28,29,33)/t13-/m0/s1
InChIKeyQACPYQLYOGQUBP-ZDUSSCGKSA-N
XLogP4.30
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.32
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[3-Bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 70979695
[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-(5-fluoropyridin-3-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722050
(S)-tert-Butyl 4-(benzyloxy)-1-(3-bromo-2-(3,5-difluorophenylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxobutan-2-ylcarbamate
CID 86722061
tert-butyl N-[1-[[3-bromo-2-[(3,5-difluorophenyl)carbamoyl]pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamate
CID 90200579
[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
benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]acetyl]amino]carbamate
CID 6733129
benzyl N-[[2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]carbamate
CID 6733233
(S)-Methyl 1-(2-(benzyloxycarbonylamino)propanamido)-3-Bromo-1H-Pyrrole-2-carboxylate
CID 86722049
(S)-Benzyl 1-(3-bromo-2-(pyrimidin-5-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722051
[1-[[3-Bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
CID 90102626

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 86722053) is benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QACPYQLYOGQUBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19BrF3N5O4/c1-13(27-21(34)35-12-14-6-3-2-4-7-14)19(32)30-31-11-10-15(23)18(31)20(33)29-17-9-5-8-16(28-17)22(24,25)26/h2-11,13H,12H2,1H3,(H,27,34)(H,30,32)(H,28,29,33)/t13-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 554.32 g/mol, XLogP of 4.30, 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-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86722053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).