tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

C23H26BrF3N4O4 — CID 123524511

IUPACtert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2Br)C1
InChIInChI=1S/C23H26BrF3N4O4/c1-22(2,3)35-21(33)30(4)16-9-10-31(13-16)19-18(24)11-14(12-28-19)20(32)29-15-5-7-17(8-6-15)34-23(25,26)27/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,29,32)
InChIKeyDNUQJKNLODOXBH-UHFFFAOYSA-N
MW559.38 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 123524511) has the molecular formula C23H26BrF3N4O4 and a molecular weight of 559.38 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID123524511
Molecular FormulaC23H26BrF3N4O4
Molecular Weight559.38 g/mol
Exact Mass558.11
IUPAC Nametert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2Br)C1
InChIInChI=1S/C23H26BrF3N4O4/c1-22(2,3)35-21(33)30(4)16-9-10-31(13-16)19-18(24)11-14(12-28-19)20(32)29-15-5-7-17(8-6-15)34-23(25,26)27/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,29,32)
InChIKeyDNUQJKNLODOXBH-UHFFFAOYSA-N
XLogP5.44
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.38
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 145388899
5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(hydroxyamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146186595
N-[4-[chloro(difluoro)methoxy]phenyl]-5-cyano-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135258178
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195179
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195308
tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867696
6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118195303
6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 121335564
6-(3-ethylpyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919209
5-carbamothioyl-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxamide
CID 135258323
6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-imidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118045551
6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-naphthalen-2-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 123524511) is tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2Br)C1.
What is the InChIKey of tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is DNUQJKNLODOXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N4O4/c1-22(2,3)35-21(33)30(4)16-9-10-31(13-16)19-18(24)11-14(12-28-19)20(32)29-15-5-7-17(8-6-15)34-23(25,26)27/h5-8,11-12,16H,9-10,13H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 559.38 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 123524511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).