N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide

C35H26FN5O — CID 137034143

IUPACN-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2)cc(-c2cc3c(-c4cc5c(-c6ccccc6F)nccc5[nH]4)n[nH]c3cc2C)c1
InChIInChI=1S/C35H26FN5O/c1-20-14-23(17-24(15-20)38-35(42)22-8-4-3-5-9-22)26-18-27-31(16-21(26)2)40-41-34(27)32-19-28-30(39-32)12-13-37-33(28)25-10-6-7-11-29(25)36/h3-19,39H,1-2H3,(H,38,42)(H,40,41)
InChIKeyZORUGYPHMCMMFN-UHFFFAOYSA-N
MW551.63 g/mol
LogP8.45
Rot. Bonds5

About N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide

N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide (PubChem CID 137034143) has the molecular formula C35H26FN5O and a molecular weight of 551.63 g/mol. Its IUPAC name is N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide
PubChem CID137034143
Molecular FormulaC35H26FN5O
Molecular Weight551.63 g/mol
Exact Mass551.21
IUPAC NameN-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2)cc(-c2cc3c(-c4cc5c(-c6ccccc6F)nccc5[nH]4)n[nH]c3cc2C)c1
InChIInChI=1S/C35H26FN5O/c1-20-14-23(17-24(15-20)38-35(42)22-8-4-3-5-9-22)26-18-27-31(16-21(26)2)40-41-34(27)32-19-28-30(39-32)12-13-37-33(28)25-10-6-7-11-29(25)36/h3-19,39H,1-2H3,(H,38,42)(H,40,41)
InChIKeyZORUGYPHMCMMFN-UHFFFAOYSA-N
XLogP8.45
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide?
The IUPAC name of N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide (CID 137034143) is N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide.
What is the SMILES notation for N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide?
The canonical SMILES for N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide is Cc1cc(NC(=O)c2ccccc2)cc(-c2cc3c(-c4cc5c(-c6ccccc6F)nccc5[nH]4)n[nH]c3cc2C)c1.
What is the InChIKey of N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide?
The InChIKey is ZORUGYPHMCMMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN5O/c1-20-14-23(17-24(15-20)38-35(42)22-8-4-3-5-9-22)26-18-27-31(16-21(26)2)40-41-34(27)32-19-28-30(39-32)12-13-37-33(28)25-10-6-7-11-29(25)36/h3-19,39H,1-2H3,(H,38,42)(H,40,41).
What are the key properties of N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide?
N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide has a molecular weight of 551.63 g/mol, XLogP of 8.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-5-methylphenyl]benzamide is sourced from PubChem (CID 137034143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).