5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine

C24H18ClFN6 — CID 137431346

IUPAC5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN6/c25-19-11-16(10-17-13-29-32-20(17)19)22-21(15-4-2-1-3-5-15)30-23(27)24(31-22)28-12-14-6-8-18(26)9-7-14/h1-11,13H,12H2,(H2,27,30)(H,28,31)(H,29,32)
InChIKeyOWFMDJMDXKMSSN-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.67
Rot. Bonds5

About 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine

5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine (PubChem CID 137431346) has the molecular formula C24H18ClFN6 and a molecular weight of 444.90 g/mol. Its IUPAC name is 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine
PubChem CID137431346
Molecular FormulaC24H18ClFN6
Molecular Weight444.90 g/mol
Exact Mass444.13
IUPAC Name5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C24H18ClFN6/c25-19-11-16(10-17-13-29-32-20(17)19)22-21(15-4-2-1-3-5-15)30-23(27)24(31-22)28-12-14-6-8-18(26)9-7-14/h1-11,13H,12H2,(H2,27,30)(H,28,31)(H,29,32)
InChIKeyOWFMDJMDXKMSSN-UHFFFAOYSA-N
XLogP5.67
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
The IUPAC name of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine (CID 137431346) is 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine.
What is the SMILES notation for 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
The canonical SMILES for 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3[nH]ncc3c2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
The InChIKey is OWFMDJMDXKMSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6/c25-19-11-16(10-17-13-29-32-20(17)19)22-21(15-4-2-1-3-5-15)30-23(27)24(31-22)28-12-14-6-8-18(26)9-7-14/h1-11,13H,12H2,(H2,27,30)(H,28,31)(H,29,32).
What are the key properties of 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine has a molecular weight of 444.90 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1H-indazol-5-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine is sourced from PubChem (CID 137431346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).