3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine

C31H26Cl2F2N8O3 — CID 166482518

IUPAC3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine
SMILESCNCc1ccc(-n2cccn2)nc1.C[C@H]1C(=O)N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)c3cc(F)cc(Cl)c3)nc(C=O)n21
InChIInChI=1S/C21H14Cl2F2N4O3.C10H12N4/c1-9-20(31)27-17(14-7-12(24)2-3-15(14)23)18-19(26-16(8-30)29(9)18)28-21(32)10-4-11(22)6-13(25)5-10;1-11-7-9-3-4-10(12-8-9)14-6-2-5-13-14/h2-9,17H,1H3,(H,27,31)(H,28,32);2-6,8,11H,7H2,1H3/t9-,17-;/m0./s1
InChIKeyXVYLLWWMZPCKDU-MHOFJGKVSA-N
MW667.50 g/mol
LogP5.30
Rot. Bonds7

About 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine

3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine (PubChem CID 166482518) has the molecular formula C31H26Cl2F2N8O3 and a molecular weight of 667.50 g/mol. Its IUPAC name is 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine.

Molecular Properties

Compound Name3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine
PubChem CID166482518
Molecular FormulaC31H26Cl2F2N8O3
Molecular Weight667.50 g/mol
Exact Mass666.15
IUPAC Name3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine
SMILESCNCc1ccc(-n2cccn2)nc1.C[C@H]1C(=O)N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)c3cc(F)cc(Cl)c3)nc(C=O)n21
InChIInChI=1S/C21H14Cl2F2N4O3.C10H12N4/c1-9-20(31)27-17(14-7-12(24)2-3-15(14)23)18-19(26-16(8-30)29(9)18)28-21(32)10-4-11(22)6-13(25)5-10;1-11-7-9-3-4-10(12-8-9)14-6-2-5-13-14/h2-9,17H,1H3,(H,27,31)(H,28,32);2-6,8,11H,7H2,1H3/t9-,17-;/m0./s1
InChIKeyXVYLLWWMZPCKDU-MHOFJGKVSA-N
XLogP5.30
TPSA135.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.50
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine?
The IUPAC name of 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine (CID 166482518) is 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine.
What is the SMILES notation for 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine?
The canonical SMILES for 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine is CNCc1ccc(-n2cccn2)nc1.C[C@H]1C(=O)N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)c3cc(F)cc(Cl)c3)nc(C=O)n21.
What is the InChIKey of 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine?
The InChIKey is XVYLLWWMZPCKDU-MHOFJGKVSA-N. The full InChI is InChI=1S/C21H14Cl2F2N4O3.C10H12N4/c1-9-20(31)27-17(14-7-12(24)2-3-15(14)23)18-19(26-16(8-30)29(9)18)28-21(32)10-4-11(22)6-13(25)5-10;1-11-7-9-3-4-10(12-8-9)14-6-2-5-13-14/h2-9,17H,1H3,(H,27,31)(H,28,32);2-6,8,11H,7H2,1H3/t9-,17-;/m0./s1.
What are the key properties of 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine?
3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine has a molecular weight of 667.50 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine is sourced from PubChem (CID 166482518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).