N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide

C26H27FN8O2 — CID 135356258

IUPACN-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CC[C@H]4NC(=O)c3noc(C4(C)CC4)n3)n2)cn1
InChIInChI=1S/C26H27FN8O2/c1-26(8-9-26)24-33-22(34-37-24)23(36)31-21-6-4-17(27)12-16-11-15(3-5-19(16)21)20-7-10-28-25(32-20)30-18-13-29-35(2)14-18/h3,5,7,10-11,13-14,17,21H,4,6,8-9,12H2,1-2H3,(H,31,36)(H,28,30,32)/t17-,21+/m0/s1
InChIKeyUILQOUQUKHUHJB-LAUBAEHRSA-N
MW502.55 g/mol
LogP4.20
Rot. Bonds6

About N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide

N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135356258) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID135356258
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC NameN-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CC[C@H]4NC(=O)c3noc(C4(C)CC4)n3)n2)cn1
InChIInChI=1S/C26H27FN8O2/c1-26(8-9-26)24-33-22(34-37-24)23(36)31-21-6-4-17(27)12-16-11-15(3-5-19(16)21)20-7-10-28-25(32-20)30-18-13-29-35(2)14-18/h3,5,7,10-11,13-14,17,21H,4,6,8-9,12H2,1-2H3,(H,31,36)(H,28,30,32)/t17-,21+/m0/s1
InChIKeyUILQOUQUKHUHJB-LAUBAEHRSA-N
XLogP4.20
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide (CID 135356258) is N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CC[C@H]4NC(=O)c3noc(C4(C)CC4)n3)n2)cn1.
What is the InChIKey of N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is UILQOUQUKHUHJB-LAUBAEHRSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-26(8-9-26)24-33-22(34-37-24)23(36)31-21-6-4-17(27)12-16-11-15(3-5-19(16)21)20-7-10-28-25(32-20)30-18-13-29-35(2)14-18/h3,5,7,10-11,13-14,17,21H,4,6,8-9,12H2,1-2H3,(H,31,36)(H,28,30,32)/t17-,21+/m0/s1.
What are the key properties of N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide?
N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135356258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).