3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide

C23H22BrFN6O2 — CID 68651230

IUPAC3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(F)c(Br)c3)c2)nc1C(=O)N[C@H]1CCNC1
InChIInChI=1S/C23H22BrFN6O2/c24-17-8-13(4-5-18(17)25)10-29-22(32)15-3-1-2-14(9-15)19-12-28-21(26)20(31-19)23(33)30-16-6-7-27-11-16/h1-5,8-9,12,16,27H,6-7,10-11H2,(H2,26,28)(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeySPDCAAYBSGNEJR-INIZCTEOSA-N
MW513.37 g/mol
LogP2.65
Rot. Bonds6

About 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide

3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 68651230) has the molecular formula C23H22BrFN6O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
PubChem CID68651230
Molecular FormulaC23H22BrFN6O2
Molecular Weight513.37 g/mol
Exact Mass512.10
IUPAC Name3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(F)c(Br)c3)c2)nc1C(=O)N[C@H]1CCNC1
InChIInChI=1S/C23H22BrFN6O2/c24-17-8-13(4-5-18(17)25)10-29-22(32)15-3-1-2-14(9-15)19-12-28-21(26)20(31-19)23(33)30-16-6-7-27-11-16/h1-5,8-9,12,16,27H,6-7,10-11H2,(H2,26,28)(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeySPDCAAYBSGNEJR-INIZCTEOSA-N
XLogP2.65
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide (CID 68651230) is 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide is Nc1ncc(-c2cccc(C(=O)NCc3ccc(F)c(Br)c3)c2)nc1C(=O)N[C@H]1CCNC1.
What is the InChIKey of 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is SPDCAAYBSGNEJR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22BrFN6O2/c24-17-8-13(4-5-18(17)25)10-29-22(32)15-3-1-2-14(9-15)19-12-28-21(26)20(31-19)23(33)30-16-6-7-27-11-16/h1-5,8-9,12,16,27H,6-7,10-11H2,(H2,26,28)(H,29,32)(H,30,33)/t16-/m0/s1.
What are the key properties of 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 513.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 68651230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).