4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

C48H51ClF6N10O4 — CID 157208389

About 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (PubChem CID 157208389) has the molecular formula C48H51ClF6N10O4 and a molecular weight of 981.44 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
• PubChem CID: 157208389
• Molecular Formula: C48H51ClF6N10O4
• Molecular Weight: 981.44 g/mol
• Exact Mass: 980.37
• IUPAC Name: 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
• SMILES: CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
• InChI: InChI=1S/C24H25ClF3N5O2.C24H26F3N5O2/c1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16;1-32(14-19-12-21(31-30-19)24(25,26)27)23(34)16-6-4-15(5-7-16)11-18-8-9-20(29-18)22(33)17-3-2-10-28-13-17/h2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32);2-7,10,12-13,18,20,22,29,33H,8-9,11,14H2,1H3,(H,30,31)/t17-,19+,22+;18-,20+,22+/m00/s1
• InChIKey: ARPPIACIZYEIAV-IYXPBJIVSA-N
• XLogP: 7.64
• TPSA: 188.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.44
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?

The IUPAC name of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (CID 157208389) is 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.

What is the SMILES notation for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?

The canonical SMILES for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1.

What is the InChIKey of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?

The InChIKey is ARPPIACIZYEIAV-IYXPBJIVSA-N. The full InChI is InChI=1S/C24H25ClF3N5O2.C24H26F3N5O2/c1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16;1-32(14-19-12-21(31-30-19)24(25,26)27)23(34)16-6-4-15(5-7-16)11-18-8-9-20(29-18)22(33)17-3-2-10-28-13-17/h2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32);2-7,10,12-13,18,20,22,29,33H,8-9,11,14H2,1H3,(H,30,31)/t17-,19+,22+;18-,20+,22+/m00/s1.

What are the key properties of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?

4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide has a molecular weight of 981.44 g/mol, XLogP of 7.64, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 157208389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).