(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide

C20H23F2N4O2+ — CID 165138951

IUPAC(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)C[N+]2=O)c2cccnc2N)cc1F
InChIInChI=1S/C20H22F2N4O2/c1-11(2)14-6-5-12(8-16(14)22)18(15-4-3-7-24-19(15)23)25-20(27)17-9-13(21)10-26(17)28/h3-8,11,13,17-18H,9-10H2,1-2H3,(H2-,23,24,25,27)/p+1/t13-,17+,18-/m1/s1
InChIKeyAUOYLMVJECFHTF-JEBQAFNWSA-O
MW389.43 g/mol
LogP3.02
Rot. Bonds5

About (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide

(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide (PubChem CID 165138951) has the molecular formula C20H23F2N4O2+ and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide
PubChem CID165138951
Molecular FormulaC20H23F2N4O2+
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)C[N+]2=O)c2cccnc2N)cc1F
InChIInChI=1S/C20H22F2N4O2/c1-11(2)14-6-5-12(8-16(14)22)18(15-4-3-7-24-19(15)23)25-20(27)17-9-13(21)10-26(17)28/h3-8,11,13,17-18H,9-10H2,1-2H3,(H2-,23,24,25,27)/p+1/t13-,17+,18-/m1/s1
InChIKeyAUOYLMVJECFHTF-JEBQAFNWSA-O
XLogP3.02
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 175772816
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2-methylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139190
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4H-triazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 170397550
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140057
(2-amino-3-pyridinyl)-(4-bromo-3-fluorophenyl)methanol
CID 81436370
[(Z)-4-[(2S,4R)-4-fluoro-2-[[(3-fluoro-4-propan-2-ylphenyl)-(5-fluoro-3-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-hydrazinyl-4-oxobut-1-enyl]azanium
CID 171097552
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140346
(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 170413362
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-(1,3,4-oxadiazol-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 165140309
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139598
N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 165139356
(2R)-4-fluoro-N-[(4-methyl-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 175570288

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide (CID 165138951) is (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)C[N+]2=O)c2cccnc2N)cc1F.
What is the InChIKey of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide?
The InChIKey is AUOYLMVJECFHTF-JEBQAFNWSA-O. The full InChI is InChI=1S/C20H22F2N4O2/c1-11(2)14-6-5-12(8-16(14)22)18(15-4-3-7-24-19(15)23)25-20(27)17-9-13(21)10-26(17)28/h3-8,11,13,17-18H,9-10H2,1-2H3,(H2-,23,24,25,27)/p+1/t13-,17+,18-/m1/s1.
What are the key properties of (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide?
(2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(R)-(2-amino-3-pyridinyl)-(3-fluoro-4-propan-2-ylphenyl)methyl]-4-fluoro-1-oxopyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 165138951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).