(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide

C24H27FN6O3 — CID 90063850

IUPAC(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1cc(C)ncc1NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1F
InChIInChI=1S/C24H27FN6O3/c1-13-9-16(22(26)23(27)33)19(11-28-13)29-12-21(32)31-8-4-7-20(31)24(34)30-18-10-15(18)14-5-2-3-6-17(14)25/h2-3,5-6,9,11,15,18,20,26,29H,4,7-8,10,12H2,1H3,(H2,27,33)(H,30,34)/b26-22-/t15-,18+,20-/m0/s1
InChIKeyUGCGPXKMOMRLBC-AEEGOSNYSA-N
MW466.52 g/mol
LogP1.46
Rot. Bonds8

About (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 90063850) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide
PubChem CID90063850
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1cc(C)ncc1NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1F
InChIInChI=1S/C24H27FN6O3/c1-13-9-16(22(26)23(27)33)19(11-28-13)29-12-21(32)31-8-4-7-20(31)24(34)30-18-10-15(18)14-5-2-3-6-17(14)25/h2-3,5-6,9,11,15,18,20,26,29H,4,7-8,10,12H2,1H3,(H2,27,33)(H,30,34)/b26-22-/t15-,18+,20-/m0/s1
InChIKeyUGCGPXKMOMRLBC-AEEGOSNYSA-N
XLogP1.46
TPSA141.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(2-amino-2-oxoethanimidoyl)-4-methylanilino]acetyl]-N-(3,3-dimethylcyclohexyl)pyrrolidine-2-carboxamide
CID 123421275
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(3,3-dimethylpiperidin-1-yl)-4-ethylpyrrolidine-2-carboxamide
CID 123991255
1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 123685079
(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
CID 90063252
(3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130322987
(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 90063356
(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 130315189
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
CID 123421024
1-[2-[[3-(2-aminoethanimidoyl)-4-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 123190734
(2S)-N-[(2,2-dimethylcyclopropyl)methyl]-1-[2-[[3-(2-oxopropanimidoyl)-2-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 130315309
N-[1-(2,2-dichlorocyclopropyl)ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 123174486
(2S)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-1-[2-[4-[(1,5-dimethylpyrazol-3-yl)methoxy]-2-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 130315255

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide (CID 90063850) is (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1cc(C)ncc1NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1F.
What is the InChIKey of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is UGCGPXKMOMRLBC-AEEGOSNYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-13-9-16(22(26)23(27)33)19(11-28-13)29-12-21(32)31-8-4-7-20(31)24(34)30-18-10-15(18)14-5-2-3-6-17(14)25/h2-3,5-6,9,11,15,18,20,26,29H,4,7-8,10,12H2,1H3,(H2,27,33)(H,30,34)/b26-22-/t15-,18+,20-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90063850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).