N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide

C38H37FN6O2 — CID 137116228

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)C1CCCC1
InChIInChI=1S/C38H37FN6O2/c39-28-16-26(18-30(20-28)47-15-14-45-12-3-4-13-45)31-8-5-9-34-32(31)21-36(42-34)37-33-19-25(10-11-35(33)43-44-37)27-17-29(23-40-22-27)41-38(46)24-6-1-2-7-24/h5,8-11,16-24,42H,1-4,6-7,12-15H2,(H,41,46)(H,43,44)
InChIKeyLILSLCUGLOHLSZ-UHFFFAOYSA-N
MW628.75 g/mol
LogP8.18
Rot. Bonds9

About N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 137116228) has the molecular formula C38H37FN6O2 and a molecular weight of 628.75 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
PubChem CID137116228
Molecular FormulaC38H37FN6O2
Molecular Weight628.75 g/mol
Exact Mass628.30
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)C1CCCC1
InChIInChI=1S/C38H37FN6O2/c39-28-16-26(18-30(20-28)47-15-14-45-12-3-4-13-45)31-8-5-9-34-32(31)21-36(42-34)37-33-19-25(10-11-35(33)43-44-37)27-17-29(23-40-22-27)41-38(46)24-6-1-2-7-24/h5,8-11,16-24,42H,1-4,6-7,12-15H2,(H,41,46)(H,43,44)
InChIKeyLILSLCUGLOHLSZ-UHFFFAOYSA-N
XLogP8.18
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 137116228) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1)C1CCCC1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
The InChIKey is LILSLCUGLOHLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O2/c39-28-16-26(18-30(20-28)47-15-14-45-12-3-4-13-45)31-8-5-9-34-32(31)21-36(42-34)37-33-19-25(10-11-35(33)43-44-37)27-17-29(23-40-22-27)41-38(46)24-6-1-2-7-24/h5,8-11,16-24,42H,1-4,6-7,12-15H2,(H,41,46)(H,43,44).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 628.75 g/mol, XLogP of 8.18, 9 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-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 137116228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).