N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride

C66H102Cl6F4N10O5 — CID 158076074

About N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride

N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride (PubChem CID 158076074) has the molecular formula C66H102Cl6F4N10O5 and a molecular weight of 1404.32 g/mol. Its IUPAC name is N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride.

Molecular Properties

• Compound Name: N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride
• PubChem CID: 158076074
• Molecular Formula: C66H102Cl6F4N10O5
• Molecular Weight: 1404.32 g/mol
• Exact Mass: 1400.61
• IUPAC Name: N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride
• SMILES: CC(=O)N(C(C)C)C(C)c1cc(C)c(C)nc1N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CC(=O)N(C(C)C)C(C)c1cc(C)c(C)nc1N1CCNCC1.CC(C)(C)N1CC(C(=O)O)[C@H](c2ccc(F)cc2F)C1.Cl.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C33H47F2N5O2.C18H30N4O.C15H19F2NO2.6ClH/c1-20(2)40(24(6)41)23(5)27-16-21(3)22(4)36-31(27)37-12-14-38(15-13-37)32(42)29-19-39(33(7,8)9)18-28(29)26-11-10-25(34)17-30(26)35;1-12(2)22(16(6)23)15(5)17-11-13(3)14(4)20-18(17)21-9-7-19-8-10-21;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;;;;;/h10-11,16-17,20,23,28-29H,12-15,18-19H2,1-9H3;11-12,15,19H,7-10H2,1-6H3;4-6,11-12H,7-8H2,1-3H3,(H,19,20);6*1H/t23?,28-,29+;;11-,12?;;;;;;/m0.0....../s1
• InChIKey: PFMDNYUZOSNRSM-QXFJROOASA-N
• XLogP: 13.28
• TPSA: 149.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.32
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?

The IUPAC name of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride (CID 158076074) is N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride.

What is the SMILES notation for N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?

The canonical SMILES for N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride is CC(=O)N(C(C)C)C(C)c1cc(C)c(C)nc1N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.CC(=O)N(C(C)C)C(C)c1cc(C)c(C)nc1N1CCNCC1.CC(C)(C)N1CC(C(=O)O)[C@H](c2ccc(F)cc2F)C1.Cl.Cl.Cl.Cl.Cl.Cl.

What is the InChIKey of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?

The InChIKey is PFMDNYUZOSNRSM-QXFJROOASA-N. The full InChI is InChI=1S/C33H47F2N5O2.C18H30N4O.C15H19F2NO2.6ClH/c1-20(2)40(24(6)41)23(5)27-16-21(3)22(4)36-31(27)37-12-14-38(15-13-37)32(42)29-19-39(33(7,8)9)18-28(29)26-11-10-25(34)17-30(26)35;1-12(2)22(16(6)23)15(5)17-11-13(3)14(4)20-18(17)21-9-7-19-8-10-21;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;;;;;/h10-11,16-17,20,23,28-29H,12-15,18-19H2,1-9H3;11-12,15,19H,7-10H2,1-6H3;4-6,11-12H,7-8H2,1-3H3,(H,19,20);6*1H/t23?,28-,29+;;11-,12?;;;;;;/m0.0....../s1.

What are the key properties of N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?

N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride has a molecular weight of 1404.32 g/mol, XLogP of 13.28, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5,6-dimethyl-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;N-[1-(5,6-dimethyl-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride is sourced from PubChem (CID 158076074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).