2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

C37H39FN8O — CID 137038008

IUPAC2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESCN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C37H39FN8O/c1-46(2)11-10-41-28-14-25(13-27(38)17-28)32-21-40-22-35-30(32)18-34(43-35)37-31-16-24(8-9-33(31)44-45-37)26-15-29(20-39-19-26)42-36(47)12-23-6-4-3-5-7-23/h8-9,13-23,41,43H,3-7,10-12H2,1-2H3,(H,42,47)(H,44,45)
InChIKeyHUKPOAIMUSIAMT-UHFFFAOYSA-N
MW630.77 g/mol
LogP7.86
Rot. Bonds10

About 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 137038008) has the molecular formula C37H39FN8O and a molecular weight of 630.77 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
PubChem CID137038008
Molecular FormulaC37H39FN8O
Molecular Weight630.77 g/mol
Exact Mass630.32
IUPAC Name2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESCN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C37H39FN8O/c1-46(2)11-10-41-28-14-25(13-27(38)17-28)32-21-40-22-35-30(32)18-34(43-35)37-31-16-24(8-9-33(31)44-45-37)26-15-29(20-39-19-26)42-36(47)12-23-6-4-3-5-7-23/h8-9,13-23,41,43H,3-7,10-12H2,1-2H3,(H,42,47)(H,44,45)
InChIKeyHUKPOAIMUSIAMT-UHFFFAOYSA-N
XLogP7.86
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-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-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 137038008) is 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is CN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The InChIKey is HUKPOAIMUSIAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O/c1-46(2)11-10-41-28-14-25(13-27(38)17-28)32-21-40-22-35-30(32)18-34(43-35)37-31-16-24(8-9-33(31)44-45-37)26-15-29(20-39-19-26)42-36(47)12-23-6-4-3-5-7-23/h8-9,13-23,41,43H,3-7,10-12H2,1-2H3,(H,42,47)(H,44,45).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide has a molecular weight of 630.77 g/mol, XLogP of 7.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137038008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).