(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

C31H48Cl3FN4O2 — CID 160745007

IUPAC(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
SMILESCCn1nc(C)c2c1C1(CC2)CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C31H45FN4O2.3ClH/c1-6-36-29-26(21(4)33-36)10-11-31(29)12-14-35(15-13-31)19-23-17-25(34(5)28(20(2)3)30(37)38)18-27(23)22-8-7-9-24(32)16-22;;;/h7-9,16,20,23,25,27-28H,6,10-15,17-19H2,1-5H3,(H,37,38);3*1H/t23-,25+,27-,28-;;;/m1.../s1
InChIKeyUJUBOSHJKUDTEF-BMDUMOBBSA-N
MW634.11 g/mol
LogP6.50
Rot. Bonds8

About (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

(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 (PubChem CID 160745007) has the molecular formula C31H48Cl3FN4O2 and a molecular weight of 634.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160745007
Molecular FormulaC31H48Cl3FN4O2
Molecular Weight634.11 g/mol
Exact Mass632.28
IUPAC Name(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
SMILESCCn1nc(C)c2c1C1(CC2)CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C31H45FN4O2.3ClH/c1-6-36-29-26(21(4)33-36)10-11-31(29)12-14-35(15-13-31)19-23-17-25(34(5)28(20(2)3)30(37)38)18-27(23)22-8-7-9-24(32)16-22;;;/h7-9,16,20,23,25,27-28H,6,10-15,17-19H2,1-5H3,(H,37,38);3*1H/t23-,25+,27-,28-;;;/m1.../s1
InChIKeyUJUBOSHJKUDTEF-BMDUMOBBSA-N
XLogP6.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.11
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-[[(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-[(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-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
(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-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(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-[[(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-[[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nc(C)c2c1C1(CC2)CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is UJUBOSHJKUDTEF-BMDUMOBBSA-N. The full InChI is InChI=1S/C31H45FN4O2.3ClH/c1-6-36-29-26(21(4)33-36)10-11-31(29)12-14-35(15-13-31)19-23-17-25(34(5)28(20(2)3)30(37)38)18-27(23)22-8-7-9-24(32)16-22;;;/h7-9,16,20,23,25,27-28H,6,10-15,17-19H2,1-5H3,(H,37,38);3*1H/t23-,25+,27-,28-;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 634.11 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160745007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).