3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

C27H29F2N5O3 — CID 155288181

IUPAC3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(NC(=O)C5CC5(F)F)c4)ccc32)n1
InChIInChI=1S/C27H29F2N5O3/c1-26(2,3)25-33-24(37-34-25)23(36)31-20-7-5-4-6-17-12-15(8-9-18(17)20)16-10-11-30-21(13-16)32-22(35)19-14-27(19,28)29/h8-13,19-20H,4-7,14H2,1-3H3,(H,31,36)(H,30,32,35)/t19?,20-/m1/s1
InChIKeyGLJVSIGLJDBERN-GFOWMXPYSA-N
MW509.56 g/mol
LogP5.22
Rot. Bonds5

About 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 155288181) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-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)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID155288181
Molecular FormulaC27H29F2N5O3
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Name3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(NC(=O)C5CC5(F)F)c4)ccc32)n1
InChIInChI=1S/C27H29F2N5O3/c1-26(2,3)25-33-24(37-34-25)23(36)31-20-7-5-4-6-17-12-15(8-9-18(17)20)16-10-11-30-21(13-16)32-22(35)19-14-27(19,28)29/h8-13,19-20H,4-7,14H2,1-3H3,(H,31,36)(H,30,32,35)/t19?,20-/m1/s1
InChIKeyGLJVSIGLJDBERN-GFOWMXPYSA-N
XLogP5.22
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-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)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (CID 155288181) is 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-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)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-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)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)N[C@@H]2CCCCc3cc(-c4ccnc(NC(=O)C5CC5(F)F)c4)ccc32)n1.
What is the InChIKey of 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GLJVSIGLJDBERN-GFOWMXPYSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-26(2,3)25-33-24(37-34-25)23(36)31-20-7-5-4-6-17-12-15(8-9-18(17)20)16-10-11-30-21(13-16)32-22(35)19-14-27(19,28)29/h8-13,19-20H,4-7,14H2,1-3H3,(H,31,36)(H,30,32,35)/t19?,20-/m1/s1.
What are the key properties of 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(5R)-2-[2-[(2,2-difluorocyclopropanecarbonyl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 155288181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).