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

C62H92Cl10F2N10O5 — CID 158047279

IUPACN-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride
SMILESCC(=O)N(C(C)C)[C@H](C)c1cc(Cl)cnc1N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1.CC(=O)N(C(C)C)[C@H](C)c1cc(Cl)cnc1N1CCNCC1.CC(C)(C)N1CC(C(=O)O)[C@H](c2ccc(Cl)cc2F)C1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H42Cl2FN5O2.C16H25ClN4O.C15H19ClFNO2.6ClH/c1-19(2)39(21(4)40)20(3)25-14-23(33)16-35-29(25)36-10-12-37(13-11-36)30(41)27-18-38(31(5,6)7)17-26(27)24-9-8-22(32)15-28(24)34;1-11(2)21(13(4)22)12(3)15-9-14(17)10-19-16(15)20-7-5-18-6-8-20;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;;;;;/h8-9,14-16,19-20,26-27H,10-13,17-18H2,1-7H3;9-12,18H,5-8H2,1-4H3;4-6,11-12H,7-8H2,1-3H3,(H,19,20);6*1H/t20-,26+,27-;12-;11-,12?;;;;;;/m110....../s1
InChIKeyACGSPVPGUFCCDY-NCRLFDTISA-N
MW1450.01 g/mol
LogP14.38
Rot. Bonds12

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

N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride (PubChem CID 158047279) has the molecular formula C62H92Cl10F2N10O5 and a molecular weight of 1450.01 g/mol. Its IUPAC name is N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride.

Molecular Properties

Compound NameN-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride
PubChem CID158047279
Molecular FormulaC62H92Cl10F2N10O5
Molecular Weight1450.01 g/mol
Exact Mass1444.41
IUPAC NameN-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride
SMILESCC(=O)N(C(C)C)[C@H](C)c1cc(Cl)cnc1N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1.CC(=O)N(C(C)C)[C@H](C)c1cc(Cl)cnc1N1CCNCC1.CC(C)(C)N1CC(C(=O)O)[C@H](c2ccc(Cl)cc2F)C1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H42Cl2FN5O2.C16H25ClN4O.C15H19ClFNO2.6ClH/c1-19(2)39(21(4)40)20(3)25-14-23(33)16-35-29(25)36-10-12-37(13-11-36)30(41)27-18-38(31(5,6)7)17-26(27)24-9-8-22(32)15-28(24)34;1-11(2)21(13(4)22)12(3)15-9-14(17)10-19-16(15)20-7-5-18-6-8-20;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;;;;;/h8-9,14-16,19-20,26-27H,10-13,17-18H2,1-7H3;9-12,18H,5-8H2,1-4H3;4-6,11-12H,7-8H2,1-3H3,(H,19,20);6*1H/t20-,26+,27-;12-;11-,12?;;;;;;/m110....../s1
InChIKeyACGSPVPGUFCCDY-NCRLFDTISA-N
XLogP14.38
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.01
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride with MolForge

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Related Compounds

N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-[2-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;hexahydrochloride
CID 161913242
2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-N-[5-(3-fluorophenyl)-2-pyridinyl]acetamide;2-(6-chloro-3-pyridinyl)acetic acid;2-(6-chloro-3-pyridinyl)-N-[5-(3-fluorophenyl)-2-pyridinyl]acetamide;deuterio(fluoro)methane;5-(3-fluorophenyl)pyridin-2-amine;1-piperazin-1-ylethanone
CID 157184305
2-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-N-[5-(3-fluorophenyl)-2-pyridinyl]acetamide;2-(4-chlorophenyl)-N-[5-(3-fluorophenyl)-2-pyridinyl]acetamide;2-(6-chloro-3-pyridinyl)acetic acid;deuterio(fluoro)methane;5-(3-fluorophenyl)pyridin-2-amine;1-piperazin-1-ylethanone
CID 157516155
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
3-(4-chlorophenyl)-1-[4-[4-(1H-imidazol-5-yl)butyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;3-(4-chlorophenyl)-3-pyridin-2-ylpropanoic acid;1-(1H-imidazol-5-ylmethyl)piperazine;methane
CID 161102900
Bis(carbon dioxide);2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetic acid;2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(4-propylpiperazin-1-yl)ethanone;methane;1-propylpiperazine;hydrochloride
CID 162099369

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?
The IUPAC name of N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride (CID 158047279) is N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride.
What is the SMILES notation for N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?
The canonical SMILES for N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride is CC(=O)N(C(C)C)[C@H](C)c1cc(Cl)cnc1N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(Cl)cc2F)CC1.CC(=O)N(C(C)C)[C@H](C)c1cc(Cl)cnc1N1CCNCC1.CC(C)(C)N1CC(C(=O)O)[C@H](c2ccc(Cl)cc2F)C1.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?
The InChIKey is ACGSPVPGUFCCDY-NCRLFDTISA-N. The full InChI is InChI=1S/C31H42Cl2FN5O2.C16H25ClN4O.C15H19ClFNO2.6ClH/c1-19(2)39(21(4)40)20(3)25-14-23(33)16-35-29(25)36-10-12-37(13-11-36)30(41)27-18-38(31(5,6)7)17-26(27)24-9-8-22(32)15-28(24)34;1-11(2)21(13(4)22)12(3)15-9-14(17)10-19-16(15)20-7-5-18-6-8-20;1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17;;;;;;/h8-9,14-16,19-20,26-27H,10-13,17-18H2,1-7H3;9-12,18H,5-8H2,1-4H3;4-6,11-12H,7-8H2,1-3H3,(H,19,20);6*1H/t20-,26+,27-;12-;11-,12?;;;;;;/m110....../s1.
What are the key properties of N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride?
N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride has a molecular weight of 1450.01 g/mol, XLogP of 14.38, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-[4-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-5-chloro-3-pyridinyl]ethyl]-N-propan-2-ylacetamide;(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid;N-[(1R)-1-(5-chloro-2-piperazin-1-yl-3-pyridinyl)ethyl]-N-propan-2-ylacetamide;hexahydrochloride is sourced from PubChem (CID 158047279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).