(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride

C31H47Cl3F2N4O3 — CID 161193620

IUPAC(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
SMILESCCn1nc(OC)c2c1C1(CC2)CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cc(F)cc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C31H44F2N4O3.3ClH/c1-6-37-28-25(29(34-37)40-5)7-8-31(28)9-11-36(12-10-31)18-21-15-24(35(4)27(19(2)3)30(38)39)17-26(21)20-13-22(32)16-23(33)14-20;;;/h13-14,16,19,21,24,26-27H,6-12,15,17-18H2,1-5H3,(H,38,39);3*1H/t21?,24?,26-,27-;;;/m1.../s1
InChIKeyAXHWLTCPPVVMCE-SHRXFNNVSA-N
MW668.10 g/mol
LogP6.34
Rot. Bonds9

About (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride

(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride (PubChem CID 161193620) has the molecular formula C31H47Cl3F2N4O3 and a molecular weight of 668.10 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
PubChem CID161193620
Molecular FormulaC31H47Cl3F2N4O3
Molecular Weight668.10 g/mol
Exact Mass666.27
IUPAC Name(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
SMILESCCn1nc(OC)c2c1C1(CC2)CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cc(F)cc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C31H44F2N4O3.3ClH/c1-6-37-28-25(29(34-37)40-5)7-8-31(28)9-11-36(12-10-31)18-21-15-24(35(4)27(19(2)3)30(38)39)17-26(21)20-13-22(32)16-23(33)14-20;;;/h13-14,16,19,21,24,26-27H,6-12,15,17-18H2,1-5H3,(H,38,39);3*1H/t21?,24?,26-,27-;;;/m1.../s1
InChIKeyAXHWLTCPPVVMCE-SHRXFNNVSA-N
XLogP6.34
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride with MolForge

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Related Compounds

(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 58681200
(2R)-2-[[(4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3,5-difluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 162082895
(2R)-2-[[(1R,3S,4S)-3-[(1-ethyl-3-methylspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 160745007
(2R)-2-[[(1R,3S,4S)-3-[(3-ethylspiro[4,5-dihydrocyclopenta[c][1,2]oxazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 161201384
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076711
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
(2S)-2-[(1R,3S,4S)-3-[(1,3-diethylspiro[4,5-dihydrocyclopenta[c]pyrazole-6,4'-piperidine]-1'-yl)methyl]-4-(3-fluorophenyl)cyclopentyl]-2-[methyl(2-methylbutan-2-yl)amino]acetic acid;trihydrochloride
CID 159052304
(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173185263
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 173184549
(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
CID 21136059

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
The IUPAC name of (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride (CID 161193620) is (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride.
What is the SMILES notation for (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
The canonical SMILES for (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride is CCn1nc(OC)c2c1C1(CC2)CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cc(F)cc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
The InChIKey is AXHWLTCPPVVMCE-SHRXFNNVSA-N. The full InChI is InChI=1S/C31H44F2N4O3.3ClH/c1-6-37-28-25(29(34-37)40-5)7-8-31(28)9-11-36(12-10-31)18-21-15-24(35(4)27(19(2)3)30(38)39)17-26(21)20-13-22(32)16-23(33)14-20;;;/h13-14,16,19,21,24,26-27H,6-12,15,17-18H2,1-5H3,(H,38,39);3*1H/t21?,24?,26-,27-;;;/m1.../s1.
What are the key properties of (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?
(2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride has a molecular weight of 668.10 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-(3,5-difluorophenyl)-4-[(1-ethyl-3-methoxyspiro[4,5-dihydrocyclopenta[d]pyrazole-6,4'-piperidine]-1'-yl)methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride is sourced from PubChem (CID 161193620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).