3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

C25H20ClFN8O — CID 154604698

IUPAC3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc3ncc(F)cc3c2)c(-c2ccn(C)n2)nc1N)c1ncccc1Cl
InChIInChI=1S/C25H20ClFN8O/c1-13(20-17(26)4-3-8-29-20)31-25(36)23-24(28)33-22(19-7-9-35(2)34-19)21(32-23)14-5-6-18-15(10-14)11-16(27)12-30-18/h3-13H,1-2H3,(H2,28,33)(H,31,36)/t13-/m1/s1
InChIKeyGTLIBKFQYKTRDH-CYBMUJFWSA-N
MW502.94 g/mol
LogP4.35
Rot. Bonds5

About 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (PubChem CID 154604698) has the molecular formula C25H20ClFN8O and a molecular weight of 502.94 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
PubChem CID154604698
Molecular FormulaC25H20ClFN8O
Molecular Weight502.94 g/mol
Exact Mass502.14
IUPAC Name3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(-c2ccc3ncc(F)cc3c2)c(-c2ccn(C)n2)nc1N)c1ncccc1Cl
InChIInChI=1S/C25H20ClFN8O/c1-13(20-17(26)4-3-8-29-20)31-25(36)23-24(28)33-22(19-7-9-35(2)34-19)21(32-23)14-5-6-18-15(10-14)11-16(27)12-30-18/h3-13H,1-2H3,(H2,28,33)(H,31,36)/t13-/m1/s1
InChIKeyGTLIBKFQYKTRDH-CYBMUJFWSA-N
XLogP4.35
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (CID 154604698) is 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nc(-c2ccc3ncc(F)cc3c2)c(-c2ccn(C)n2)nc1N)c1ncccc1Cl.
What is the InChIKey of 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The InChIKey is GTLIBKFQYKTRDH-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H20ClFN8O/c1-13(20-17(26)4-3-8-29-20)31-25(36)23-24(28)33-22(19-7-9-35(2)34-19)21(32-23)14-5-6-18-15(10-14)11-16(27)12-30-18/h3-13H,1-2H3,(H2,28,33)(H,31,36)/t13-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide has a molecular weight of 502.94 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-(3-chloro-2-pyridinyl)ethyl]-6-(3-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 154604698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).