(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride

C29H40ClF3N4O — CID 171687339

IUPAC(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC1(C)C2CC[C@@H](CNC(=O)[C@@H]3CC(c4ccn(C(C)(C)C)n4)[C@H](c4cccc(C(F)(F)F)c4)N3)C1C2.Cl
InChIInChI=1S/C29H39F3N4O.ClH/c1-27(2,3)36-12-11-23(35-36)21-15-24(34-25(21)17-7-6-8-20(13-17)29(30,31)32)26(37)33-16-18-9-10-19-14-22(18)28(19,4)5;/h6-8,11-13,18-19,21-22,24-25,34H,9-10,14-16H2,1-5H3,(H,33,37);1H/t18-,19?,21?,22?,24-,25-;/m0./s1
InChIKeyXTJHYMJDVKNBFK-VLKPYCIESA-N
MW553.11 g/mol
LogP6.45
Rot. Bonds5

About (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 171687339) has the molecular formula C29H40ClF3N4O and a molecular weight of 553.11 g/mol. Its IUPAC name is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID171687339
Molecular FormulaC29H40ClF3N4O
Molecular Weight553.11 g/mol
Exact Mass552.28
IUPAC Name(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC1(C)C2CC[C@@H](CNC(=O)[C@@H]3CC(c4ccn(C(C)(C)C)n4)[C@H](c4cccc(C(F)(F)F)c4)N3)C1C2.Cl
InChIInChI=1S/C29H39F3N4O.ClH/c1-27(2,3)36-12-11-23(35-36)21-15-24(34-25(21)17-7-6-8-20(13-17)29(30,31)32)26(37)33-16-18-9-10-19-14-22(18)28(19,4)5;/h6-8,11-13,18-19,21-22,24-25,34H,9-10,14-16H2,1-5H3,(H,33,37);1H/t18-,19?,21?,22?,24-,25-;/m0./s1
InChIKeyXTJHYMJDVKNBFK-VLKPYCIESA-N
XLogP6.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N,5-bis[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 129458909
(2S,5R)-N-(1-adamantyl)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 171687341
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(3-fluorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076086
(4-tert-butylpiperidin-1-yl)-[(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanone
CID 110122928
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076088
(2S,5R)-N-(1-adamantylmethyl)-4-(1-tert-butylpyrazol-3-yl)-N-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110122930
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 110076081
[(2S,4S,5R)-4-(1-tert-butylpyrazol-3-yl)-5-(3-fluorophenyl)pyrrolidin-2-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 110122223
(2S,4S,5R)-N-(cyclopentylmethyl)-5-(3-fluorophenyl)-4-(1-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 129457357
3-[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylcarbamoyl]piperidin-1-yl]benzoic acid;hydrochloride
CID 50917224
(2S,4R,5R)-4-(1-tert-butylpyrazol-3-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 125015363
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 171687339) is (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is CC1(C)C2CC[C@@H](CNC(=O)[C@@H]3CC(c4ccn(C(C)(C)C)n4)[C@H](c4cccc(C(F)(F)F)c4)N3)C1C2.Cl.
What is the InChIKey of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XTJHYMJDVKNBFK-VLKPYCIESA-N. The full InChI is InChI=1S/C29H39F3N4O.ClH/c1-27(2,3)36-12-11-23(35-36)21-15-24(34-25(21)17-7-6-8-20(13-17)29(30,31)32)26(37)33-16-18-9-10-19-14-22(18)28(19,4)5;/h6-8,11-13,18-19,21-22,24-25,34H,9-10,14-16H2,1-5H3,(H,33,37);1H/t18-,19?,21?,22?,24-,25-;/m0./s1.
What are the key properties of (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 553.11 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(1-tert-butylpyrazol-3-yl)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 171687339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).