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

C33H30FN7O2 — CID 138604328

IUPAC2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H30FN7O2/c1-43-25-12-20(10-23(34)14-25)26-7-8-36-32-27(26)15-29(39-32)31-28-13-22(17-37-33(28)41-40-31)21-11-24(18-35-16-21)38-30(42)9-19-5-3-2-4-6-19/h7-8,10-19H,2-6,9H2,1H3,(H,36,39)(H,38,42)(H,37,40,41)
InChIKeyVPVSCDBCLUGZPE-UHFFFAOYSA-N
MW575.65 g/mol
LogP7.29
Rot. Bonds7

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

2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 138604328) has the molecular formula C33H30FN7O2 and a molecular weight of 575.65 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID138604328
Molecular FormulaC33H30FN7O2
Molecular Weight575.65 g/mol
Exact Mass575.24
IUPAC Name2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H30FN7O2/c1-43-25-12-20(10-23(34)14-25)26-7-8-36-32-27(26)15-29(39-32)31-28-13-22(17-37-33(28)41-40-31)21-11-24(18-35-16-21)38-30(42)9-19-5-3-2-4-6-19/h7-8,10-19H,2-6,9H2,1H3,(H,36,39)(H,38,42)(H,37,40,41)
InChIKeyVPVSCDBCLUGZPE-UHFFFAOYSA-N
XLogP7.29
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 138604328) is 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is COc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is VPVSCDBCLUGZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O2/c1-43-25-12-20(10-23(34)14-25)26-7-8-36-32-27(26)15-29(39-32)31-28-13-22(17-37-33(28)41-40-31)21-11-24(18-35-16-21)38-30(42)9-19-5-3-2-4-6-19/h7-8,10-19H,2-6,9H2,1H3,(H,36,39)(H,38,42)(H,37,40,41).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 575.65 g/mol, XLogP of 7.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 138604328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).