3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide

C25H28FN9O2 — CID 150607604

IUPAC3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3cc4c(cc3F)[C@H](NC(=O)c3nc(C(C)(C)C)no3)CCCC4)n2)n1
InChIInChI=1S/C25H28FN9O2/c1-25(2,3)23-32-22(37-34-23)21(36)29-18-8-6-5-7-14-11-16(17(26)12-15(14)18)20-27-13-28-24(31-20)30-19-9-10-35(4)33-19/h9-13,18H,5-8H2,1-4H3,(H,29,36)(H,27,28,30,31,33)/t18-/m1/s1
InChIKeyITFAWOFNJPXZJH-GOSISDBHSA-N
MW505.56 g/mol
LogP4.03
Rot. Bonds5

About 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 150607604) has the molecular formula C25H28FN9O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide
PubChem CID150607604
Molecular FormulaC25H28FN9O2
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3cc4c(cc3F)[C@H](NC(=O)c3nc(C(C)(C)C)no3)CCCC4)n2)n1
InChIInChI=1S/C25H28FN9O2/c1-25(2,3)23-32-22(37-34-23)21(36)29-18-8-6-5-7-14-11-16(17(26)12-15(14)18)20-27-13-28-24(31-20)30-19-9-10-35(4)33-19/h9-13,18H,5-8H2,1-4H3,(H,29,36)(H,27,28,30,31,33)/t18-/m1/s1
InChIKeyITFAWOFNJPXZJH-GOSISDBHSA-N
XLogP4.03
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CID 146437124
5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355838
5-(tert-butyl)-4-methyl-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4H-1,2,4-triazole-3-carboxamide
CID 135355927
3-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CID 135356003
3-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-5-carboxamide
CID 135356007
5-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135356032
(R)-5-(tert-butyl)-N-(2-(2-((1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355857
(S)-5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135356018
5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135356020
(R)-5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135356168
N-((5R,8S)-8-fluoro-2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
CID 135356258
US10899753, Example 71
CID 146969351

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide (CID 150607604) is 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide is Cn1ccc(Nc2ncnc(-c3cc4c(cc3F)[C@H](NC(=O)c3nc(C(C)(C)C)no3)CCCC4)n2)n1.
What is the InChIKey of 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ITFAWOFNJPXZJH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28FN9O2/c1-25(2,3)23-32-22(37-34-23)21(36)29-18-8-6-5-7-14-11-16(17(26)12-15(14)18)20-27-13-28-24(31-20)30-19-9-10-35(4)33-19/h9-13,18H,5-8H2,1-4H3,(H,29,36)(H,27,28,30,31,33)/t18-/m1/s1.
What are the key properties of 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 505.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(5R)-3-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]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 150607604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).