N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

C23H28FN7O3 — CID 146119367

About N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (PubChem CID 146119367) has the molecular formula C23H28FN7O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
• PubChem CID: 146119367
• Molecular Formula: C23H28FN7O3
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
• SMILES: CN(C)C(=O)COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1ncc[nH]1
• InChI: InChI=1S/C23H28FN7O3/c1-29(2)22(32)15-34-14-20-9-19(12-30(20)13-21-25-6-7-26-21)31-11-18(10-27-31)28-23(33)16-4-3-5-17(24)8-16/h3-8,10-11,19-20H,9,12-15H2,1-2H3,(H,25,26)(H,28,33)/t19-,20-/m0/s1
• InChIKey: RNNZUSDBVYJODD-PMACEKPBSA-N
• XLogP: 1.92
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The IUPAC name of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (CID 146119367) is N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The canonical SMILES for N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is CN(C)C(=O)COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1ncc[nH]1.

What is the InChIKey of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The InChIKey is RNNZUSDBVYJODD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28FN7O3/c1-29(2)22(32)15-34-14-20-9-19(12-30(20)13-21-25-6-7-26-21)31-11-18(10-27-31)28-23(33)16-4-3-5-17(24)8-16/h3-8,10-11,19-20H,9,12-15H2,1-2H3,(H,25,26)(H,28,33)/t19-,20-/m0/s1.

What are the key properties of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide has a molecular weight of 469.52 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 146119367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).