3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide

C22H21BrFN5O2 — CID 171525151

IUPAC3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(F)nc2)nc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrFN5O2/c23-15-7-4-13(5-8-15)12-31-18-3-1-2-16(18)29-22(30)20-21(25)27-11-17(28-20)14-6-9-19(24)26-10-14/h4-11,16,18H,1-3,12H2,(H2,25,27)(H,29,30)/t16-,18-/m0/s1
InChIKeyCPWHWESZRPCDJU-WMZOPIPTSA-N
MW486.35 g/mol
LogP3.89
Rot. Bonds6

About 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide

3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide (PubChem CID 171525151) has the molecular formula C22H21BrFN5O2 and a molecular weight of 486.35 g/mol. Its IUPAC name is 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide
PubChem CID171525151
Molecular FormulaC22H21BrFN5O2
Molecular Weight486.35 g/mol
Exact Mass485.09
IUPAC Name3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(F)nc2)nc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrFN5O2/c23-15-7-4-13(5-8-15)12-31-18-3-1-2-16(18)29-22(30)20-21(25)27-11-17(28-20)14-6-9-19(24)26-10-14/h4-11,16,18H,1-3,12H2,(H2,25,27)(H,29,30)/t16-,18-/m0/s1
InChIKeyCPWHWESZRPCDJU-WMZOPIPTSA-N
XLogP3.89
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide (CID 171525151) is 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide is Nc1ncc(-c2ccc(F)nc2)nc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(Br)cc1.
What is the InChIKey of 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is CPWHWESZRPCDJU-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H21BrFN5O2/c23-15-7-4-13(5-8-15)12-31-18-3-1-2-16(18)29-22(30)20-21(25)27-11-17(28-20)14-6-9-19(24)26-10-14/h4-11,16,18H,1-3,12H2,(H2,25,27)(H,29,30)/t16-,18-/m0/s1.
What are the key properties of 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide?
3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 486.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 171525151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).