3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide

C26H18ClFN6O — CID 154604378

IUPAC3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1ncc(F)cc1Cl
InChIInChI=1S/C26H18ClFN6O/c27-19-12-18(28)13-31-21(19)14-32-26(35)24-25(29)34-22(15-5-2-1-3-6-15)23(33-24)17-8-9-20-16(11-17)7-4-10-30-20/h1-13H,14H2,(H2,29,34)(H,32,35)
InChIKeyVCWPZZXZUPWHQM-UHFFFAOYSA-N
MW484.92 g/mol
LogP5.06
Rot. Bonds5

About 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154604378) has the molecular formula C26H18ClFN6O and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154604378
Molecular FormulaC26H18ClFN6O
Molecular Weight484.92 g/mol
Exact Mass484.12
IUPAC Name3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1ncc(F)cc1Cl
InChIInChI=1S/C26H18ClFN6O/c27-19-12-18(28)13-31-21(19)14-32-26(35)24-25(29)34-22(15-5-2-1-3-6-15)23(33-24)17-8-9-20-16(11-17)7-4-10-30-20/h1-13H,14H2,(H2,29,34)(H,32,35)
InChIKeyVCWPZZXZUPWHQM-UHFFFAOYSA-N
XLogP5.06
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154604378) is 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide is Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1ncc(F)cc1Cl.
What is the InChIKey of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is VCWPZZXZUPWHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O/c27-19-12-18(28)13-31-21(19)14-32-26(35)24-25(29)34-22(15-5-2-1-3-6-15)23(33-24)17-8-9-20-16(11-17)7-4-10-30-20/h1-13H,14H2,(H2,29,34)(H,32,35).
What are the key properties of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154604378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).