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

C24H24BrFN6O2 — CID 68651848

IUPAC3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(F)c(Br)c3)c2)nc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C24H24BrFN6O2/c25-18-9-14(6-7-19(18)26)11-30-23(33)16-4-1-3-15(10-16)20-13-29-22(27)21(32-20)24(34)31-17-5-2-8-28-12-17/h1,3-4,6-7,9-10,13,17,28H,2,5,8,11-12H2,(H2,27,29)(H,30,33)(H,31,34)/t17-/m0/s1
InChIKeyCALTUKDKHANNJH-KRWDZBQOSA-N
MW527.40 g/mol
LogP3.04
Rot. Bonds6

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

3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide (PubChem CID 68651848) has the molecular formula C24H24BrFN6O2 and a molecular weight of 527.40 g/mol. Its IUPAC name is 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
PubChem CID68651848
Molecular FormulaC24H24BrFN6O2
Molecular Weight527.40 g/mol
Exact Mass526.11
IUPAC Name3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(F)c(Br)c3)c2)nc1C(=O)N[C@H]1CCCNC1
InChIInChI=1S/C24H24BrFN6O2/c25-18-9-14(6-7-19(18)26)11-30-23(33)16-4-1-3-15(10-16)20-13-29-22(27)21(32-20)24(34)31-17-5-2-8-28-12-17/h1,3-4,6-7,9-10,13,17,28H,2,5,8,11-12H2,(H2,27,29)(H,30,33)(H,31,34)/t17-/m0/s1
InChIKeyCALTUKDKHANNJH-KRWDZBQOSA-N
XLogP3.04
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 53.04
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)-piperidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide (CID 68651848) is 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide is Nc1ncc(-c2cccc(C(=O)NCc3ccc(F)c(Br)c3)c2)nc1C(=O)N[C@H]1CCCNC1.
What is the InChIKey of 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is CALTUKDKHANNJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24BrFN6O2/c25-18-9-14(6-7-19(18)26)11-30-23(33)16-4-1-3-15(10-16)20-13-29-22(27)21(32-20)24(34)31-17-5-2-8-28-12-17/h1,3-4,6-7,9-10,13,17,28H,2,5,8,11-12H2,(H2,27,29)(H,30,33)(H,31,34)/t17-/m0/s1.
What are the key properties of 3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide?
3-amino-6-[3-[(3-bromo-4-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 527.40 g/mol, XLogP of 3.04, 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)-piperidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 68651848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).