2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid

C29H36F2N6O4 — CID 175499780

IUPAC2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccncc3N3CCN(C(=O)O)C(C(C)(C)C)C3)cc2C(F)F)n1
InChIInChI=1S/C29H36F2N6O4/c1-28(2,3)22-16-36(11-12-37(22)27(39)40)21-15-32-10-9-19(21)17-7-8-18(20(13-17)23(30)31)14-33-24(38)25-34-26(35-41-25)29(4,5)6/h7-10,13,15,22-23H,11-12,14,16H2,1-6H3,(H,33,38)(H,39,40)
InChIKeyOLGGQDBCKMQNGA-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.51
Rot. Bonds6

About 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175499780) has the molecular formula C29H36F2N6O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175499780
Molecular FormulaC29H36F2N6O4
Molecular Weight570.64 g/mol
Exact Mass570.28
IUPAC Name2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccncc3N3CCN(C(=O)O)C(C(C)(C)C)C3)cc2C(F)F)n1
InChIInChI=1S/C29H36F2N6O4/c1-28(2,3)22-16-36(11-12-37(22)27(39)40)21-15-32-10-9-19(21)17-7-8-18(20(13-17)23(30)31)14-33-24(38)25-34-26(35-41-25)29(4,5)6/h7-10,13,15,22-23H,11-12,14,16H2,1-6H3,(H,33,38)(H,39,40)
InChIKeyOLGGQDBCKMQNGA-UHFFFAOYSA-N
XLogP5.51
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
CID 162725298
3-tert-butyl-N-[[3-fluoro-2-methyl-4-[3-[3-(2-methylprop-2-enoylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 175499791
tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 162725233
3-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121249798
5-tert-butyl-N-[[2-methyl-4-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725200
3-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 121249896
3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 162725151
5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725093
3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-6-methyl-1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 135204817
3-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 155288155
3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
CID 135205252
N-[[4-(2-amino-3-nitro-4-pyridinyl)-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
CID 171803538

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid (CID 175499780) is 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccncc3N3CCN(C(=O)O)C(C(C)(C)C)C3)cc2C(F)F)n1.
What is the InChIKey of 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is OLGGQDBCKMQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4/c1-28(2,3)22-16-36(11-12-37(22)27(39)40)21-15-32-10-9-19(21)17-7-8-18(20(13-17)23(30)31)14-33-24(38)25-34-26(35-41-25)29(4,5)6/h7-10,13,15,22-23H,11-12,14,16H2,1-6H3,(H,33,38)(H,39,40).
What are the key properties of 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 570.64 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175499780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).