3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

C24H18ClFN8O — CID 154604650

IUPAC3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESCn1ccc(-c2nc(N)c(C(=O)NCc3ncc(F)cc3Cl)nc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C24H18ClFN8O/c1-34-8-6-18(33-34)21-20(14-4-5-17-13(9-14)3-2-7-28-17)31-22(23(27)32-21)24(35)30-12-19-16(25)10-15(26)11-29-19/h2-11H,12H2,1H3,(H2,27,32)(H,30,35)
InChIKeyOZIPDHQDFAGPES-UHFFFAOYSA-N
MW488.91 g/mol
LogP3.79
Rot. Bonds5

About 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154604650) has the molecular formula C24H18ClFN8O and a molecular weight of 488.91 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154604650
Molecular FormulaC24H18ClFN8O
Molecular Weight488.91 g/mol
Exact Mass488.13
IUPAC Name3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESCn1ccc(-c2nc(N)c(C(=O)NCc3ncc(F)cc3Cl)nc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C24H18ClFN8O/c1-34-8-6-18(33-34)21-20(14-4-5-17-13(9-14)3-2-7-28-17)31-22(23(27)32-21)24(35)30-12-19-16(25)10-15(26)11-29-19/h2-11H,12H2,1H3,(H2,27,32)(H,30,35)
InChIKeyOZIPDHQDFAGPES-UHFFFAOYSA-N
XLogP3.79
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154604650) is 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is Cn1ccc(-c2nc(N)c(C(=O)NCc3ncc(F)cc3Cl)nc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is OZIPDHQDFAGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN8O/c1-34-8-6-18(33-34)21-20(14-4-5-17-13(9-14)3-2-7-28-17)31-22(23(27)32-21)24(35)30-12-19-16(25)10-15(26)11-29-19/h2-11H,12H2,1H3,(H2,27,32)(H,30,35).
What are the key properties of 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 488.91 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154604650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).