N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide

C₁₈H₂₂FN₇O₂ — CID 11703749

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide (PubChem CID 11703749) has the molecular formula C₁₈H₂₂FN₇O₂ and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide
• PubChem CID: 11703749
• Molecular Formula: C₁₈H₂₂FN₇O₂
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.18
• IUPAC Name: N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide
• SMILES: CC(C)(CNC(=O)c1ccc2n[nH]nc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
• InChI: InChI=1S/C18H22FN7O2/c1-18(2,22-8-16(27)26-9-12(19)6-13(26)7-20)10-21-17(28)11-3-4-14-15(5-11)24-25-23-14/h3-5,12-13,22H,6,8-10H2,1-2H3,(H,21,28)(H,23,24,25)/t12-,13-/m0/s1
• InChIKey: HIEQELYFCRWECN-STQMWFEESA-N
• XLogP: 0.52
• TPSA: 126.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?

The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide (CID 11703749) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide is CC(C)(CNC(=O)c1ccc2n[nH]nc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.

What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?

The InChIKey is HIEQELYFCRWECN-STQMWFEESA-N. The full InChI is InChI=1S/C18H22FN7O2/c1-18(2,22-8-16(27)26-9-12(19)6-13(26)7-20)10-21-17(28)11-3-4-14-15(5-11)24-25-23-14/h3-5,12-13,22H,6,8-10H2,1-2H3,(H,21,28)(H,23,24,25)/t12-,13-/m0/s1.

What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide?

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 11703749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11703749 — identifiers, structure, computed properties (public domain)

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