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

C38H39FN6O2 — CID 137115271

IUPACN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C38H39FN6O2/c1-38(2,3)21-36(46)41-28-16-26(22-40-23-28)24-9-10-34-32(18-24)37(44-43-34)35-20-31-30(7-6-8-33(31)42-35)25-15-27(39)19-29(17-25)47-14-13-45-11-4-5-12-45/h6-10,15-20,22-23,42H,4-5,11-14,21H2,1-3H3,(H,41,46)(H,43,44)
InChIKeyDGOWYNPJXZUPGQ-UHFFFAOYSA-N
MW630.77 g/mol
LogP8.43
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]-3,3-dimethylbutanamide

N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137115271) has the molecular formula C38H39FN6O2 and a molecular weight of 630.77 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide
PubChem CID137115271
Molecular FormulaC38H39FN6O2
Molecular Weight630.77 g/mol
Exact Mass630.31
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C38H39FN6O2/c1-38(2,3)21-36(46)41-28-16-26(22-40-23-28)24-9-10-34-32(18-24)37(44-43-34)35-20-31-30(7-6-8-33(31)42-35)25-15-27(39)19-29(17-25)47-14-13-45-11-4-5-12-45/h6-10,15-20,22-23,42H,4-5,11-14,21H2,1-3H3,(H,41,46)(H,43,44)
InChIKeyDGOWYNPJXZUPGQ-UHFFFAOYSA-N
XLogP8.43
TPSA98.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide with MolForge

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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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide (CID 137115271) is N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.
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]-3,3-dimethylbutanamide?
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]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
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]-3,3-dimethylbutanamide?
The InChIKey is DGOWYNPJXZUPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O2/c1-38(2,3)21-36(46)41-28-16-26(22-40-23-28)24-9-10-34-32(18-24)37(44-43-34)35-20-31-30(7-6-8-33(31)42-35)25-15-27(39)19-29(17-25)47-14-13-45-11-4-5-12-45/h6-10,15-20,22-23,42H,4-5,11-14,21H2,1-3H3,(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]-3,3-dimethylbutanamide?
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 630.77 g/mol, XLogP of 8.43, 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 137115271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).