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

C33H23FN6O2 — CID 137112081

IUPACN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C33H23FN6O2/c34-23-11-21(13-25(41)15-23)26-8-9-36-33-27(26)16-30(38-33)32-28-14-20(6-7-29(28)39-40-32)22-12-24(18-35-17-22)37-31(42)10-19-4-2-1-3-5-19/h1-9,11-18,41H,10H2,(H,36,38)(H,37,42)(H,39,40)
InChIKeyDDDKDQRYHBOBDE-UHFFFAOYSA-N
MW554.59 g/mol
LogP6.86
Rot. Bonds6

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137112081) 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-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID137112081
Molecular FormulaC33H23FN6O2
Molecular Weight554.59 g/mol
Exact Mass554.19
IUPAC NameN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C33H23FN6O2/c34-23-11-21(13-25(41)15-23)26-8-9-36-33-27(26)16-30(38-33)32-28-14-20(6-7-29(28)39-40-32)22-12-24(18-35-17-22)37-31(42)10-19-4-2-1-3-5-19/h1-9,11-18,41H,10H2,(H,36,38)(H,37,42)(H,39,40)
InChIKeyDDDKDQRYHBOBDE-UHFFFAOYSA-N
XLogP6.86
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 137112081) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is DDDKDQRYHBOBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN6O2/c34-23-11-21(13-25(41)15-23)26-8-9-36-33-27(26)16-30(38-33)32-28-14-20(6-7-29(28)39-40-32)22-12-24(18-35-17-22)37-31(42)10-19-4-2-1-3-5-19/h1-9,11-18,41H,10H2,(H,36,38)(H,37,42)(H,39,40).
What are the key properties of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 554.59 g/mol, XLogP of 6.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 137112081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).