2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

C39H40FN7O2 — CID 154514488

IUPAC2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C39H40FN7O2/c40-29-15-27(17-31(19-29)49-13-12-47-10-4-5-11-47)34-23-42-24-37-32(34)20-36(44-37)39-33-18-26(8-9-35(33)45-46-39)28-16-30(22-41-21-28)43-38(48)14-25-6-2-1-3-7-25/h8-9,15-25,44H,1-7,10-14H2,(H,43,48)(H,45,46)
InChIKeyAGPYFTHZKFKKGW-UHFFFAOYSA-N
MW657.79 g/mol
LogP8.36
Rot. Bonds10

About 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 154514488) has the molecular formula C39H40FN7O2 and a molecular weight of 657.79 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
PubChem CID154514488
Molecular FormulaC39H40FN7O2
Molecular Weight657.79 g/mol
Exact Mass657.32
IUPAC Name2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C39H40FN7O2/c40-29-15-27(17-31(19-29)49-13-12-47-10-4-5-11-47)34-23-42-24-37-32(34)20-36(44-37)39-33-18-26(8-9-35(33)45-46-39)28-16-30(22-41-21-28)43-38(48)14-25-6-2-1-3-7-25/h8-9,15-25,44H,1-7,10-14H2,(H,43,48)(H,45,46)
InChIKeyAGPYFTHZKFKKGW-UHFFFAOYSA-N
XLogP8.36
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 154514488) is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The InChIKey is AGPYFTHZKFKKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN7O2/c40-29-15-27(17-31(19-29)49-13-12-47-10-4-5-11-47)34-23-42-24-37-32(34)20-36(44-37)39-33-18-26(8-9-35(33)45-46-39)28-16-30(22-41-21-28)43-38(48)14-25-6-2-1-3-7-25/h8-9,15-25,44H,1-7,10-14H2,(H,43,48)(H,45,46).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide has a molecular weight of 657.79 g/mol, XLogP of 8.36, 10 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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 154514488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).