N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C33H23FN6O2 — CID 137112042

IUPACN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H23FN6O2/c1-42-25-13-21(11-23(34)15-25)26-9-10-36-32-27(26)16-30(38-32)31-28-14-20(7-8-29(28)39-40-31)22-12-24(18-35-17-22)37-33(41)19-5-3-2-4-6-19/h2-18H,1H3,(H,36,38)(H,37,41)(H,39,40)
InChIKeyNOPSCFADNRXWED-UHFFFAOYSA-N
MW554.59 g/mol
LogP7.24
Rot. Bonds6

About N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137112042) has the molecular formula C33H23FN6O2 and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
PubChem CID137112042
Molecular FormulaC33H23FN6O2
Molecular Weight554.59 g/mol
Exact Mass554.19
IUPAC NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H23FN6O2/c1-42-25-13-21(11-23(34)15-25)26-9-10-36-32-27(26)16-30(38-32)31-28-14-20(7-8-29(28)39-40-31)22-12-24(18-35-17-22)37-33(41)19-5-3-2-4-6-19/h2-18H,1H3,(H,36,38)(H,37,41)(H,39,40)
InChIKeyNOPSCFADNRXWED-UHFFFAOYSA-N
XLogP7.24
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 137112042) is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The InChIKey is NOPSCFADNRXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN6O2/c1-42-25-13-21(11-23(34)15-25)26-9-10-36-32-27(26)16-30(38-32)31-28-14-20(7-8-29(28)39-40-31)22-12-24(18-35-17-22)37-33(41)19-5-3-2-4-6-19/h2-18H,1H3,(H,36,38)(H,37,41)(H,39,40).
What are the key properties of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 554.59 g/mol, XLogP of 7.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137112042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).