(3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid

C31H34F3N9O4 — CID 170163261

IUPAC(3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2cc(Nc3ccc(N4CCN(C(=O)O)C[C@@H]4C)cn3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C31H34F3N9O4/c1-17-15-42(29(45)46)10-11-43(17)20-7-9-24(35-14-20)39-25-13-23(36-16-37-25)19-6-8-21(22(12-19)31(32,33)34)18(2)38-26(44)27-40-28(41-47-27)30(3,4)5/h6-9,12-14,16-18H,10-11,15H2,1-5H3,(H,38,44)(H,45,46)(H,35,36,37,39)/t17-,18?/m0/s1
InChIKeyJONSBUKQHARXKI-ZENAZSQFSA-N
MW653.67 g/mol
LogP5.66
Rot. Bonds7

About (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 170163261) has the molecular formula C31H34F3N9O4 and a molecular weight of 653.67 g/mol. Its IUPAC name is (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID170163261
Molecular FormulaC31H34F3N9O4
Molecular Weight653.67 g/mol
Exact Mass653.27
IUPAC Name(3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2cc(Nc3ccc(N4CCN(C(=O)O)C[C@@H]4C)cn3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C31H34F3N9O4/c1-17-15-42(29(45)46)10-11-43(17)20-7-9-24(35-14-20)39-25-13-23(36-16-37-25)19-6-8-21(22(12-19)31(32,33)34)18(2)38-26(44)27-40-28(41-47-27)30(3,4)5/h6-9,12-14,16-18H,10-11,15H2,1-5H3,(H,38,44)(H,45,46)(H,35,36,37,39)/t17-,18?/m0/s1
InChIKeyJONSBUKQHARXKI-ZENAZSQFSA-N
XLogP5.66
TPSA162.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2R)-2-(methoxymethyl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 169081286
3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 170043224
3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-ethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 169081318
3-tert-butyl-N-[1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 155288003
3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 176548935
3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 170040307
3-tert-butyl-N-[(1R)-1-[4-[6-[6-[(2S)-4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166521904
N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
CID 174304707
3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166521838
3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166821115
tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 164540184
4-[6-[4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-2-fluorophenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-pyridinyl]piperazine-1-carboxylic acid
CID 174050416

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid (CID 170163261) is (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid is CC(NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2cc(Nc3ccc(N4CCN(C(=O)O)C[C@@H]4C)cn3)ncn2)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is JONSBUKQHARXKI-ZENAZSQFSA-N. The full InChI is InChI=1S/C31H34F3N9O4/c1-17-15-42(29(45)46)10-11-43(17)20-7-9-24(35-14-20)39-25-13-23(36-16-37-25)19-6-8-21(22(12-19)31(32,33)34)18(2)38-26(44)27-40-28(41-47-27)30(3,4)5/h6-9,12-14,16-18H,10-11,15H2,1-5H3,(H,38,44)(H,45,46)(H,35,36,37,39)/t17-,18?/m0/s1.
What are the key properties of (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 653.67 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-[[6-[4-[1-[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]ethyl]-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170163261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).