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

C32H27FN6O2 — CID 137034020

IUPACN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C32H27FN6O2/c33-22-10-20(12-24(40)14-22)30-26-15-29(37-27(26)8-9-35-30)31-25-13-19(6-7-28(25)38-39-31)21-11-23(17-34-16-21)36-32(41)18-4-2-1-3-5-18/h6-18,37,40H,1-5H2,(H,36,41)(H,38,39)
InChIKeyGFXVSTDFUPJZBO-UHFFFAOYSA-N
MW546.61 g/mol
LogP7.20
Rot. Bonds5

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137034020) has the molecular formula C32H27FN6O2 and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137034020
Molecular FormulaC32H27FN6O2
Molecular Weight546.61 g/mol
Exact Mass546.22
IUPAC NameN-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3c2)c1)C1CCCCC1
InChIInChI=1S/C32H27FN6O2/c33-22-10-20(12-24(40)14-22)30-26-15-29(37-27(26)8-9-35-30)31-25-13-19(6-7-28(25)38-39-31)21-11-23(17-34-16-21)36-32(41)18-4-2-1-3-5-18/h6-18,37,40H,1-5H2,(H,36,41)(H,38,39)
InChIKeyGFXVSTDFUPJZBO-UHFFFAOYSA-N
XLogP7.20
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137034020) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3c2)c1)C1CCCCC1.
What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is GFXVSTDFUPJZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O2/c33-22-10-20(12-24(40)14-22)30-26-15-29(37-27(26)8-9-35-30)31-25-13-19(6-7-28(25)38-39-31)21-11-23(17-34-16-21)36-32(41)18-4-2-1-3-5-18/h6-18,37,40H,1-5H2,(H,36,41)(H,38,39).
What are the key properties of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 546.61 g/mol, XLogP of 7.20, 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[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137034020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).