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

C32H21FN6O2 — CID 137111751

IUPACN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C32H21FN6O2/c33-22-10-20(12-24(40)14-22)25-8-9-35-31-26(25)15-29(37-31)30-27-13-19(6-7-28(27)38-39-30)21-11-23(17-34-16-21)36-32(41)18-4-2-1-3-5-18/h1-17,40H,(H,35,37)(H,36,41)(H,38,39)
InChIKeyNXIIGGCGFOEFFO-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.93
Rot. Bonds5

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137111751) has the molecular formula C32H21FN6O2 and a molecular weight of 540.56 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]benzamide.

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]benzamide
PubChem CID137111751
Molecular FormulaC32H21FN6O2
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC NameN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C32H21FN6O2/c33-22-10-20(12-24(40)14-22)25-8-9-35-31-26(25)15-29(37-31)30-27-13-19(6-7-28(27)38-39-30)21-11-23(17-34-16-21)36-32(41)18-4-2-1-3-5-18/h1-17,40H,(H,35,37)(H,36,41)(H,38,39)
InChIKeyNXIIGGCGFOEFFO-UHFFFAOYSA-N
XLogP6.93
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.93
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]benzamide?
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]benzamide (CID 137111751) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1)c1ccccc1.
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]benzamide?
The InChIKey is NXIIGGCGFOEFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FN6O2/c33-22-10-20(12-24(40)14-22)25-8-9-35-31-26(25)15-29(37-31)30-27-13-19(6-7-28(27)38-39-30)21-11-23(17-34-16-21)36-32(41)18-4-2-1-3-5-18/h1-17,40H,(H,35,37)(H,36,41)(H,38,39).
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]benzamide?
N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 540.56 g/mol, XLogP of 6.93, 5 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]benzamide is sourced from PubChem (CID 137111751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).