N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

C37H27FN8O3 — CID 154652737

IUPACN-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3c[nH]c4cc(-c5ccc(-c6cc(C(=O)Nc7c[nH]c8ccccc78)n[nH]6)c(F)c5)ccc34)n[nH]2)cc1
InChIInChI=1S/C37H27FN8O3/c1-49-23-10-6-20(7-11-23)29-16-32(45-43-29)36(47)42-35-19-40-30-15-22(9-13-26(30)35)21-8-12-24(27(38)14-21)31-17-33(46-44-31)37(48)41-34-18-39-28-5-3-2-4-25(28)34/h2-19,39-40H,1H3,(H,41,48)(H,42,47)(H,43,45)(H,44,46)
InChIKeyRBRRJXXPPIUKKG-UHFFFAOYSA-N
MW650.67 g/mol
LogP7.75
Rot. Bonds8

About N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide

N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide (PubChem CID 154652737) has the molecular formula C37H27FN8O3 and a molecular weight of 650.67 g/mol. Its IUPAC name is N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
PubChem CID154652737
Molecular FormulaC37H27FN8O3
Molecular Weight650.67 g/mol
Exact Mass650.22
IUPAC NameN-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3c[nH]c4cc(-c5ccc(-c6cc(C(=O)Nc7c[nH]c8ccccc78)n[nH]6)c(F)c5)ccc34)n[nH]2)cc1
InChIInChI=1S/C37H27FN8O3/c1-49-23-10-6-20(7-11-23)29-16-32(45-43-29)36(47)42-35-19-40-30-15-22(9-13-26(30)35)21-8-12-24(27(38)14-21)31-17-33(46-44-31)37(48)41-34-18-39-28-5-3-2-4-25(28)34/h2-19,39-40H,1H3,(H,41,48)(H,42,47)(H,43,45)(H,44,46)
InChIKeyRBRRJXXPPIUKKG-UHFFFAOYSA-N
XLogP7.75
TPSA156.37 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 57.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide (CID 154652737) is N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3c[nH]c4cc(-c5ccc(-c6cc(C(=O)Nc7c[nH]c8ccccc78)n[nH]6)c(F)c5)ccc34)n[nH]2)cc1.
What is the InChIKey of N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide?
The InChIKey is RBRRJXXPPIUKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27FN8O3/c1-49-23-10-6-20(7-11-23)29-16-32(45-43-29)36(47)42-35-19-40-30-15-22(9-13-26(30)35)21-8-12-24(27(38)14-21)31-17-33(46-44-31)37(48)41-34-18-39-28-5-3-2-4-25(28)34/h2-19,39-40H,1H3,(H,41,48)(H,42,47)(H,43,45)(H,44,46).
What are the key properties of N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide?
N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide has a molecular weight of 650.67 g/mol, XLogP of 7.75, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-fluoro-4-[3-(1H-indol-3-ylcarbamoyl)-1H-pyrazol-5-yl]phenyl]-1H-indol-3-yl]-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 154652737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).