3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

C24H22F3N5O3 — CID 164847468

IUPAC3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc([C@H]2CCCCc3cc(-c4ccnc(NC(=O)[C@@H]5C[C@H]5C(F)(F)F)c4)ccc32)no1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)18-11-17(18)22(34)30-19-10-13(7-8-29-19)12-5-6-15-14(9-12)3-1-2-4-16(15)21-31-23(20(28)33)35-32-21/h5-10,16-18H,1-4,11H2,(H2,28,33)(H,29,30,34)/t16-,17+,18+/m0/s1
InChIKeyIYNPJHQRYGPSMS-RCCFBDPRSA-N
MW485.47 g/mol
LogP4.23
Rot. Bonds5

About 3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 164847468) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID164847468
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc([C@H]2CCCCc3cc(-c4ccnc(NC(=O)[C@@H]5C[C@H]5C(F)(F)F)c4)ccc32)no1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)18-11-17(18)22(34)30-19-10-13(7-8-29-19)12-5-6-15-14(9-12)3-1-2-4-16(15)21-31-23(20(28)33)35-32-21/h5-10,16-18H,1-4,11H2,(H2,28,33)(H,29,30,34)/t16-,17+,18+/m0/s1
InChIKeyIYNPJHQRYGPSMS-RCCFBDPRSA-N
XLogP4.23
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]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-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]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-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (CID 164847468) is 3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]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-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]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-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc([C@H]2CCCCc3cc(-c4ccnc(NC(=O)[C@@H]5C[C@H]5C(F)(F)F)c4)ccc32)no1.
What is the InChIKey of 3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IYNPJHQRYGPSMS-RCCFBDPRSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c25-24(26,27)18-11-17(18)22(34)30-19-10-13(7-8-29-19)12-5-6-15-14(9-12)3-1-2-4-16(15)21-31-23(20(28)33)35-32-21/h5-10,16-18H,1-4,11H2,(H2,28,33)(H,29,30,34)/t16-,17+,18+/m0/s1.
What are the key properties of 3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]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 485.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-2-[2-[[(1R,2R)-2-(trifluoromethyl)cyclopropanecarbonyl]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 164847468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).