N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

C26H32FN7O3S4 — CID 170087111

About N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170087111) has the molecular formula C26H32FN7O3S4 and a molecular weight of 637.85 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 170087111
• Molecular Formula: C26H32FN7O3S4
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.14
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1[nH]nc(C(S)C(S)(S)S)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C(C2CC2)C2CC2)nc1F
• InChI: InChI=1S/C26H32FN7O3S4/c1-10(2)18-21(34-37-33-18)25(36)30-20(17(12-4-5-12)13-6-7-13)24(35)29-15-9-8-14(23(27)28-15)16-11(3)31-32-19(16)22(38)26(39,40)41/h8-10,12-13,17,20,22,38-41H,4-7H2,1-3H3,(H,30,36)(H,31,32)(H,28,29,35)/t20-,22?/m0/s1
• InChIKey: BAQNLRIDMQHOLV-AIBWNMTMSA-N
• XLogP: 5.01
• TPSA: 138.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 170087111) is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is Cc1[nH]nc(C(S)C(S)(S)S)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C(C2CC2)C2CC2)nc1F.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is BAQNLRIDMQHOLV-AIBWNMTMSA-N. The full InChI is InChI=1S/C26H32FN7O3S4/c1-10(2)18-21(34-37-33-18)25(36)30-20(17(12-4-5-12)13-6-7-13)24(35)29-15-9-8-14(23(27)28-15)16-11(3)31-32-19(16)22(38)26(39,40)41/h8-10,12-13,17,20,22,38-41H,4-7H2,1-3H3,(H,30,36)(H,31,32)(H,28,29,35)/t20-,22?/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 637.85 g/mol, XLogP of 5.01, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-[5-methyl-3-[1,2,2,2-tetrakis(sulfanyl)ethyl]-1H-pyrazol-4-yl]-2-pyridinyl]amino]-3-oxopropan-2-yl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170087111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).