(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide

C20H21BrFN7O3 — CID 90071576

IUPAC(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1cc(CF)ncc1NCC(=O)N1CCC[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H21BrFN7O3/c21-15-4-1-5-16(27-15)28-20(32)14-3-2-6-29(14)17(30)10-26-13-9-25-11(8-22)7-12(13)18(23)19(24)31/h1,4-5,7,9,14,23,26H,2-3,6,8,10H2,(H2,24,31)(H,27,28,32)/b23-18-/t14-/m0/s1
InChIKeyJFLCPNMYSJCGFI-OLIJMITPSA-N
MW506.34 g/mol
LogP1.60
Rot. Bonds8

About (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 90071576) has the molecular formula C20H21BrFN7O3 and a molecular weight of 506.34 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID90071576
Molecular FormulaC20H21BrFN7O3
Molecular Weight506.34 g/mol
Exact Mass505.09
IUPAC Name(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1cc(CF)ncc1NCC(=O)N1CCC[C@H]1C(=O)Nc1cccc(Br)n1
InChIInChI=1S/C20H21BrFN7O3/c21-15-4-1-5-16(27-15)28-20(32)14-3-2-6-29(14)17(30)10-26-13-9-25-11(8-22)7-12(13)18(23)19(24)31/h1,4-5,7,9,14,23,26H,2-3,6,8,10H2,(H2,24,31)(H,27,28,32)/b23-18-/t14-/m0/s1
InChIKeyJFLCPNMYSJCGFI-OLIJMITPSA-N
XLogP1.60
TPSA154.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide (CID 90071576) is (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1cc(CF)ncc1NCC(=O)N1CCC[C@H]1C(=O)Nc1cccc(Br)n1.
What is the InChIKey of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is JFLCPNMYSJCGFI-OLIJMITPSA-N. The full InChI is InChI=1S/C20H21BrFN7O3/c21-15-4-1-5-16(27-15)28-20(32)14-3-2-6-29(14)17(30)10-26-13-9-25-11(8-22)7-12(13)18(23)19(24)31/h1,4-5,7,9,14,23,26H,2-3,6,8,10H2,(H2,24,31)(H,27,28,32)/b23-18-/t14-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 506.34 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90071576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).