3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

C23H17ClFN7OS — CID 137430736

IUPAC3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESCn1ccc(-c2nc(N)c(C(=O)NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncsc3c2)n1
InChIInChI=1S/C23H17ClFN7OS/c1-32-7-6-16(31-32)20-18(13-8-15(24)19-17(9-13)34-11-28-19)29-21(22(26)30-20)23(33)27-10-12-2-4-14(25)5-3-12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,33)
InChIKeyVBTGZLRJVZBAHU-UHFFFAOYSA-N
MW493.96 g/mol
LogP4.46
Rot. Bonds5

About 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (PubChem CID 137430736) has the molecular formula C23H17ClFN7OS and a molecular weight of 493.96 g/mol. Its IUPAC name is 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
PubChem CID137430736
Molecular FormulaC23H17ClFN7OS
Molecular Weight493.96 g/mol
Exact Mass493.09
IUPAC Name3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESCn1ccc(-c2nc(N)c(C(=O)NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncsc3c2)n1
InChIInChI=1S/C23H17ClFN7OS/c1-32-7-6-16(31-32)20-18(13-8-15(24)19-17(9-13)34-11-28-19)29-21(22(26)30-20)23(33)27-10-12-2-4-14(25)5-3-12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,33)
InChIKeyVBTGZLRJVZBAHU-UHFFFAOYSA-N
XLogP4.46
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
CID 137430589
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 137431126
3-amino-6-(7-chloro-1H-indazol-5-yl)-N-[(1-methylpyrazol-3-yl)methyl]-5-phenylpyrazine-2-carboxamide
CID 137431590
3-amino-5-(1-methylpyrazol-3-yl)-N-(pyridin-3-ylmethyl)-6-quinolin-6-ylpyrazine-2-carboxamide
CID 154604735
(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
CID 137430553
3-amino-6-(8-fluoroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
CID 137430160
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazin-2-amine
CID 137431195
3-amino-5-(1-methylpyrazol-3-yl)-N-[(6-propan-2-yl-2-pyridinyl)methyl]-6-quinolin-6-ylpyrazine-2-carboxamide
CID 154658102
3-amino-N-(isoquinolin-3-ylmethyl)-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
CID 154657882
3-amino-6-(8-chloro-4-methylquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-1H-pyrazin-2-one;3-amino-6-(8-chloroquinolin-6-yl)-N-[2-(4-hydroxyphenyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide;4-[2-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]amino]ethyl]phenol;5-(8-chloroquinolin-6-yl)-3-N-[2-(4-methoxyphenyl)ethyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
CID 159901275
3-amino-N-[(1-ethylimidazol-2-yl)methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
CID 154604475
3-amino-N-[[5-methoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
CID 154604574

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (CID 137430736) is 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is Cn1ccc(-c2nc(N)c(C(=O)NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncsc3c2)n1.
What is the InChIKey of 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The InChIKey is VBTGZLRJVZBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7OS/c1-32-7-6-16(31-32)20-18(13-8-15(24)19-17(9-13)34-11-28-19)29-21(22(26)30-20)23(33)27-10-12-2-4-14(25)5-3-12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,33).
What are the key properties of 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-N-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 137430736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).