3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide

C27H20F2N6O — CID 154604453

IUPAC3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc3ncc(F)cc3c2)c(-c2ccc(F)cc2)nc1N)c1ccccn1
InChIInChI=1S/C27H20F2N6O/c1-15(21-4-2-3-11-31-21)33-27(36)25-26(30)35-23(16-5-8-19(28)9-6-16)24(34-25)17-7-10-22-18(12-17)13-20(29)14-32-22/h2-15H,1H3,(H2,30,35)(H,33,36)/t15-/m1/s1
InChIKeyQBSBOGHBTYBIEF-OAHLLOKOSA-N
MW482.49 g/mol
LogP5.11
Rot. Bonds5

About 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide

3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide (PubChem CID 154604453) has the molecular formula C27H20F2N6O and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
PubChem CID154604453
Molecular FormulaC27H20F2N6O
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC Name3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc3ncc(F)cc3c2)c(-c2ccc(F)cc2)nc1N)c1ccccn1
InChIInChI=1S/C27H20F2N6O/c1-15(21-4-2-3-11-31-21)33-27(36)25-26(30)35-23(16-5-8-19(28)9-6-16)24(34-25)17-7-10-22-18(12-17)13-20(29)14-32-22/h2-15H,1H3,(H2,30,35)(H,33,36)/t15-/m1/s1
InChIKeyQBSBOGHBTYBIEF-OAHLLOKOSA-N
XLogP5.11
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide (CID 154604453) is 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2ccc3ncc(F)cc3c2)c(-c2ccc(F)cc2)nc1N)c1ccccn1.
What is the InChIKey of 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
The InChIKey is QBSBOGHBTYBIEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H20F2N6O/c1-15(21-4-2-3-11-31-21)33-27(36)25-26(30)35-23(16-5-8-19(28)9-6-16)24(34-25)17-7-10-22-18(12-17)13-20(29)14-32-22/h2-15H,1H3,(H2,30,35)(H,33,36)/t15-/m1/s1.
What are the key properties of 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide?
3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluorophenyl)-6-(3-fluoroquinolin-6-yl)-N-[(1R)-1-pyridin-2-ylethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 154604453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).