3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C23H26FN9O2 — CID 150825512

IUPAC3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c([C@H](C)NC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C23H26FN9O2/c1-12-15(13(2)28-19(34)20-31-21(32-35-20)23(3,4)5)7-8-16(17(12)24)18-25-11-26-22(30-18)29-14-9-27-33(6)10-14/h7-11,13H,1-6H3,(H,28,34)(H,25,26,29,30)/t13-/m0/s1
InChIKeyKKVLNLCTGHBQKH-ZDUSSCGKSA-N
MW479.52 g/mol
LogP3.63
Rot. Bonds6

About 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 150825512) has the molecular formula C23H26FN9O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID150825512
Molecular FormulaC23H26FN9O2
Molecular Weight479.52 g/mol
Exact Mass479.22
IUPAC Name3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c([C@H](C)NC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C23H26FN9O2/c1-12-15(13(2)28-19(34)20-31-21(32-35-20)23(3,4)5)7-8-16(17(12)24)18-25-11-26-22(30-18)29-14-9-27-33(6)10-14/h7-11,13H,1-6H3,(H,28,34)(H,25,26,29,30)/t13-/m0/s1
InChIKeyKKVLNLCTGHBQKH-ZDUSSCGKSA-N
XLogP3.63
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;tert-butyl N-[(1R)-1-[2-chloro-3-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]carbamate;hydrochloride
CID 159718146
4-[4-[(1R)-1-aminoethyl]-3-chloro-2-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
CID 153295517
5-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
CID 150252414
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
4-[(5R)-5-amino-1-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[(5S)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone;hydrochloride
CID 161308740
tert-butyl N-[(1R)-1-[4-[4-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-1,3,5-triazin-2-yl]-3-fluoro-2-methylphenyl]ethyl]carbamate
CID 174103247
potassium;4-[4-(aminomethyl)-2-fluoro-5-methylphenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one;(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanone;hydroxide
CID 159132616
tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
CID 118155926
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-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
CID 159906807
5-tert-butyl-N-[2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 151849988
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 150825512) is 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c([C@H](C)NC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KKVLNLCTGHBQKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26FN9O2/c1-12-15(13(2)28-19(34)20-31-21(32-35-20)23(3,4)5)7-8-16(17(12)24)18-25-11-26-22(30-18)29-14-9-27-33(6)10-14/h7-11,13H,1-6H3,(H,28,34)(H,25,26,29,30)/t13-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(1S)-1-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 150825512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).