N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C33H33FN8O3S — CID 137076423

IUPACN-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCS(=O)(=O)NCC1C=C(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)C=C(F)C1
InChIInChI=1S/C33H33FN8O3S/c1-46(44,45)37-15-19-10-21(12-24(34)11-19)26-8-5-9-28-29(26)40-32(39-28)30-27-14-23(17-36-31(27)42-41-30)22-13-25(18-35-16-22)38-33(43)20-6-3-2-4-7-20/h5,8-10,12-14,16-20,37H,2-4,6-7,11,15H2,1H3,(H,38,43)(H,39,40)(H,36,41,42)
InChIKeyIDRYOSLPRZBTKV-UHFFFAOYSA-N
MW640.75 g/mol
LogP5.89
Rot. Bonds8

About N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137076423) has the molecular formula C33H33FN8O3S and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137076423
Molecular FormulaC33H33FN8O3S
Molecular Weight640.75 g/mol
Exact Mass640.24
IUPAC NameN-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCS(=O)(=O)NCC1C=C(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)C=C(F)C1
InChIInChI=1S/C33H33FN8O3S/c1-46(44,45)37-15-19-10-21(12-24(34)11-19)26-8-5-9-28-29(26)40-32(39-28)30-27-14-23(17-36-31(27)42-41-30)22-13-25(18-35-16-22)38-33(43)20-6-3-2-4-7-20/h5,8-10,12-14,16-20,37H,2-4,6-7,11,15H2,1H3,(H,38,43)(H,39,40)(H,36,41,42)
InChIKeyIDRYOSLPRZBTKV-UHFFFAOYSA-N
XLogP5.89
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Related Compounds

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(1S)-N-[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134455354
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CID 134455384

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137076423) is N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CS(=O)(=O)NCC1C=C(c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)C=C(F)C1.
What is the InChIKey of N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is IDRYOSLPRZBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3S/c1-46(44,45)37-15-19-10-21(12-24(34)11-19)26-8-5-9-28-29(26)40-32(39-28)30-27-14-23(17-36-31(27)42-41-30)22-13-25(18-35-16-22)38-33(43)20-6-3-2-4-7-20/h5,8-10,12-14,16-20,37H,2-4,6-7,11,15H2,1H3,(H,38,43)(H,39,40)(H,36,41,42).
What are the key properties of N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 640.75 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[5-fluoro-3-(methanesulfonamidomethyl)cyclohexa-1,5-dien-1-yl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137076423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).