N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C33H29FN6O2 — CID 137113125

IUPACN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H29FN6O2/c1-42-24-12-20(10-22(34)13-24)25-8-5-9-28-26(25)14-30(38-28)32-27-15-29(36-18-31(27)39-40-32)21-11-23(17-35-16-21)37-33(41)19-6-3-2-4-7-19/h5,8-19,38H,2-4,6-7H2,1H3,(H,37,41)(H,39,40)
InChIKeyKECIJRIRZUETMF-UHFFFAOYSA-N
MW560.63 g/mol
LogP7.50
Rot. Bonds6

About N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137113125) has the molecular formula C33H29FN6O2 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137113125
Molecular FormulaC33H29FN6O2
Molecular Weight560.63 g/mol
Exact Mass560.23
IUPAC NameN-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C33H29FN6O2/c1-42-24-12-20(10-22(34)13-24)25-8-5-9-28-26(25)14-30(38-28)32-27-15-29(36-18-31(27)39-40-32)21-11-23(17-35-16-21)37-33(41)19-6-3-2-4-7-19/h5,8-19,38H,2-4,6-7H2,1H3,(H,37,41)(H,39,40)
InChIKeyKECIJRIRZUETMF-UHFFFAOYSA-N
XLogP7.50
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-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-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137113125) is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is KECIJRIRZUETMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O2/c1-42-24-12-20(10-22(34)13-24)25-8-5-9-28-26(25)14-30(38-28)32-27-15-29(36-18-31(27)39-40-32)21-11-23(17-35-16-21)37-33(41)19-6-3-2-4-7-19/h5,8-19,38H,2-4,6-7H2,1H3,(H,37,41)(H,39,40).
What are the key properties of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 560.63 g/mol, XLogP of 7.50, 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-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137113125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).