3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide

C23H23ClN6O2 — CID 68650950

IUPAC3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)nc1C(=O)N[C@H]1CCNC1
InChIInChI=1S/C23H23ClN6O2/c24-17-6-4-14(5-7-17)11-28-22(31)16-3-1-2-15(10-16)19-13-27-21(25)20(30-19)23(32)29-18-8-9-26-12-18/h1-7,10,13,18,26H,8-9,11-12H2,(H2,25,27)(H,28,31)(H,29,32)/t18-/m0/s1
InChIKeyLWDQHNCEZVYSKQ-SFHVURJKSA-N
MW450.93 g/mol
LogP2.40
Rot. Bonds6

About 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide

3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 68650950) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
PubChem CID68650950
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)nc1C(=O)N[C@H]1CCNC1
InChIInChI=1S/C23H23ClN6O2/c24-17-6-4-14(5-7-17)11-28-22(31)16-3-1-2-15(10-16)19-13-27-21(25)20(30-19)23(32)29-18-8-9-26-12-18/h1-7,10,13,18,26H,8-9,11-12H2,(H2,25,27)(H,28,31)(H,29,32)/t18-/m0/s1
InChIKeyLWDQHNCEZVYSKQ-SFHVURJKSA-N
XLogP2.40
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-6-[3-[(2,4-dichlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68650258
(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68803768
3-amino-6-[3-[(3,5-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651270
3-amino-6-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68652015
3-amino-6-[3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68650688
3-amino-6-[3-[(2,3-difluorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651209
3-amino-6-[3-[(6-chloro-2-fluoro-3-methylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68650312
3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651435
3-amino-6-[3-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68650722
3-amino-6-[3-[(2,4-dimethylphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68650667
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650566

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide (CID 68650950) is 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide is Nc1ncc(-c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)nc1C(=O)N[C@H]1CCNC1.
What is the InChIKey of 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is LWDQHNCEZVYSKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c24-17-6-4-14(5-7-17)11-28-22(31)16-3-1-2-15(10-16)19-13-27-21(25)20(30-19)23(32)29-18-8-9-26-12-18/h1-7,10,13,18,26H,8-9,11-12H2,(H2,25,27)(H,28,31)(H,29,32)/t18-/m0/s1.
What are the key properties of 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide?
3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-[(3S)-pyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 68650950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).