(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

C32H49Cl3F2N4O2 — CID 162082895

IUPAC(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
SMILESCCc1nn(CC)c2c1CCC21CCN(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/C32H46F2N4O2.3ClH/c1-6-28-26-8-9-32(30(26)38(7-2)35-28)10-12-37(13-11-32)19-22-16-25(36(5)29(20(3)4)31(39)40)18-27(22)21-14-23(33)17-24(34)15-21;;;/h14-15,17,20,22,25,27,29H,6-13,16,18-19H2,1-5H3,(H,39,40);3*1H/t22?,25?,27-,29-;;;/m1.../s1
InChIKeyPECSZCCAJYBSPU-OKMWGPPRSA-N
MW666.13 g/mol
LogP6.89
Rot. Bonds9

About (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

(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 (PubChem CID 162082895) has the molecular formula C32H49Cl3F2N4O2 and a molecular weight of 666.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162082895
Molecular FormulaC32H49Cl3F2N4O2
Molecular Weight666.13 g/mol
Exact Mass664.29
IUPAC Name(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
SMILESCCc1nn(CC)c2c1CCC21CCN(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/C32H46F2N4O2.3ClH/c1-6-28-26-8-9-32(30(26)38(7-2)35-28)10-12-37(13-11-32)19-22-16-25(36(5)29(20(3)4)31(39)40)18-27(22)21-14-23(33)17-24(34)15-21;;;/h14-15,17,20,22,25,27,29H,6-13,16,18-19H2,1-5H3,(H,39,40);3*1H/t22?,25?,27-,29-;;;/m1.../s1
InChIKeyPECSZCCAJYBSPU-OKMWGPPRSA-N
XLogP6.89
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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;trihydrochloride
CID 161193620
(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-[[(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
(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-[[(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-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173184507
(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
(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)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(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-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076706

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nn(CC)c2c1CCC21CCN(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-[[(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?
The InChIKey is PECSZCCAJYBSPU-OKMWGPPRSA-N. The full InChI is InChI=1S/C32H46F2N4O2.3ClH/c1-6-28-26-8-9-32(30(26)38(7-2)35-28)10-12-37(13-11-32)19-22-16-25(36(5)29(20(3)4)31(39)40)18-27(22)21-14-23(33)17-24(34)15-21;;;/h14-15,17,20,22,25,27,29H,6-13,16,18-19H2,1-5H3,(H,39,40);3*1H/t22?,25?,27-,29-;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 666.13 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162082895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).