(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C18H22F3N5O4 — CID 155832259

IUPAC(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)NCc2cccnc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-20-11-13(10-19-20)7-14-15(22)4-6-21(14)16(23)18-9-12-3-2-5-17-8-12;3-2(4,5)1(6)7/h2-3,5,8,10-11,14-15,22H,4,6-7,9H2,1H3,(H,18,23);(H,6,7)/t14-,15-;/m0./s1
InChIKeyDRGSBWHGJHXLAU-YYLIZZNMSA-N
MW429.40 g/mol
LogP1.34
Rot. Bonds4

About (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832259) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832259
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)NCc2cccnc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O2.C2HF3O2/c1-20-11-13(10-19-20)7-14-15(22)4-6-21(14)16(23)18-9-12-3-2-5-17-8-12;3-2(4,5)1(6)7/h2-3,5,8,10-11,14-15,22H,4,6-7,9H2,1H3,(H,18,23);(H,6,7)/t14-,15-;/m0./s1
InChIKeyDRGSBWHGJHXLAU-YYLIZZNMSA-N
XLogP1.34
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 97470675
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847
[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155843375
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
5-methoxy-N-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155840705
(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155823902
(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155829406
(2S,3R)-1-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 155835201
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97384245

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155832259) is (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)NCc2cccnc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DRGSBWHGJHXLAU-YYLIZZNMSA-N. The full InChI is InChI=1S/C16H21N5O2.C2HF3O2/c1-20-11-13(10-19-20)7-14-15(22)4-6-21(14)16(23)18-9-12-3-2-5-17-8-12;3-2(4,5)1(6)7/h2-3,5,8,10-11,14-15,22H,4,6-7,9H2,1H3,(H,18,23);(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 429.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).