N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C28H20ClF3N4O — CID 71185412

IUPACN-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClF3N4O/c29-19-3-1-17(2-4-19)24-14-33-15-35-28(24)26(9-16-7-21(31)11-22(32)8-16)36-27(37)10-18-13-34-25-6-5-20(30)12-23(18)25/h1-8,11-15,26,34H,9-10H2,(H,36,37)/t26-/m0/s1
InChIKeyBPZOOKIHBUWHLN-SANMLTNESA-N
MW520.94 g/mol
LogP6.34
Rot. Bonds7

About N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 71185412) has the molecular formula C28H20ClF3N4O and a molecular weight of 520.94 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
PubChem CID71185412
Molecular FormulaC28H20ClF3N4O
Molecular Weight520.94 g/mol
Exact Mass520.13
IUPAC NameN-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClF3N4O/c29-19-3-1-17(2-4-19)24-14-33-15-35-28(24)26(9-16-7-21(31)11-22(32)8-16)36-27(37)10-18-13-34-25-6-5-20(30)12-23(18)25/h1-8,11-15,26,34H,9-10H2,(H,36,37)/t26-/m0/s1
InChIKeyBPZOOKIHBUWHLN-SANMLTNESA-N
XLogP6.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 71185412) is N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is O=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The InChIKey is BPZOOKIHBUWHLN-SANMLTNESA-N. The full InChI is InChI=1S/C28H20ClF3N4O/c29-19-3-1-17(2-4-19)24-14-33-15-35-28(24)26(9-16-7-21(31)11-22(32)8-16)36-27(37)10-18-13-34-25-6-5-20(30)12-23(18)25/h1-8,11-15,26,34H,9-10H2,(H,36,37)/t26-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 520.94 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 71185412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).