10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

C35H24Cl2N6O — CID 71155746

IUPAC10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESCn1cc(-c2ccccc2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)n1
InChIInChI=1S/C35H24Cl2N6O/c1-42-18-26(20-8-4-2-5-9-20)34(41-42)40-35(44)31-29-28-25(16-24(37)17-27(28)39-31)32(22-12-14-23(36)15-13-22)43-19-38-30(33(29)43)21-10-6-3-7-11-21/h2-19,32,39H,1H3,(H,40,41,44)
InChIKeyFWWFELBHRCHFIT-UHFFFAOYSA-N
MW615.52 g/mol
LogP8.61
Rot. Bonds5

About 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide

10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (PubChem CID 71155746) has the molecular formula C35H24Cl2N6O and a molecular weight of 615.52 g/mol. Its IUPAC name is 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.

Molecular Properties

Compound Name10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
PubChem CID71155746
Molecular FormulaC35H24Cl2N6O
Molecular Weight615.52 g/mol
Exact Mass614.14
IUPAC Name10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide
SMILESCn1cc(-c2ccccc2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)n1
InChIInChI=1S/C35H24Cl2N6O/c1-42-18-26(20-8-4-2-5-9-20)34(41-42)40-35(44)31-29-28-25(16-24(37)17-27(28)39-31)32(22-12-14-23(36)15-13-22)43-19-38-30(33(29)43)21-10-6-3-7-11-21/h2-19,32,39H,1H3,(H,40,41,44)
InChIKeyFWWFELBHRCHFIT-UHFFFAOYSA-N
XLogP8.61
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.52
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The IUPAC name of 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide (CID 71155746) is 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide.
What is the SMILES notation for 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The canonical SMILES for 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is Cn1cc(-c2ccccc2)c(NC(=O)c2[nH]c3cc(Cl)cc4c3c2-c2c(-c3ccccc3)ncn2C4c2ccc(Cl)cc2)n1.
What is the InChIKey of 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
The InChIKey is FWWFELBHRCHFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24Cl2N6O/c1-42-18-26(20-8-4-2-5-9-20)34(41-42)40-35(44)31-29-28-25(16-24(37)17-27(28)39-31)32(22-12-14-23(36)15-13-22)43-19-38-30(33(29)43)21-10-6-3-7-11-21/h2-19,32,39H,1H3,(H,40,41,44).
What are the key properties of 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide?
10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide has a molecular weight of 615.52 g/mol, XLogP of 8.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-7-(4-chlorophenyl)-N-(1-methyl-4-phenylpyrazol-3-yl)-3-phenyl-4,6,13-triazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,4,8(15),9,11-hexaene-14-carboxamide is sourced from PubChem (CID 71155746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).