4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C38H38FN5O3 — CID 58792209

IUPAC4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](C)CC(=O)O1
InChIInChI=1S/C38H38FN5O3/c1-24(2)35-34(37(46)41-28-10-6-4-7-11-28)33(31-18-20-40-38(43-31)42-29-12-8-5-9-13-29)36(26-14-16-27(39)17-15-26)44(35)21-19-30-22-25(3)23-32(45)47-30/h4-18,20,24-25,30H,19,21-23H2,1-3H3,(H,41,46)(H,40,42,43)/t25-,30-/m1/s1
InChIKeyZQLYCZPCCJJLJE-FYBSXPHGSA-N
MW631.75 g/mol
LogP8.60
Rot. Bonds10

About 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 58792209) has the molecular formula C38H38FN5O3 and a molecular weight of 631.75 g/mol. Its IUPAC name is 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID58792209
Molecular FormulaC38H38FN5O3
Molecular Weight631.75 g/mol
Exact Mass631.30
IUPAC Name4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](C)CC(=O)O1
InChIInChI=1S/C38H38FN5O3/c1-24(2)35-34(37(46)41-28-10-6-4-7-11-28)33(31-18-20-40-38(43-31)42-29-12-8-5-9-13-29)36(26-14-16-27(39)17-15-26)44(35)21-19-30-22-25(3)23-32(45)47-30/h4-18,20,24-25,30H,19,21-23H2,1-3H3,(H,41,46)(H,40,42,43)/t25-,30-/m1/s1
InChIKeyZQLYCZPCCJJLJE-FYBSXPHGSA-N
XLogP8.60
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 58792209) is 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](C)CC(=O)O1.
What is the InChIKey of 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is ZQLYCZPCCJJLJE-FYBSXPHGSA-N. The full InChI is InChI=1S/C38H38FN5O3/c1-24(2)35-34(37(46)41-28-10-6-4-7-11-28)33(31-18-20-40-38(43-31)42-29-12-8-5-9-13-29)36(26-14-16-27(39)17-15-26)44(35)21-19-30-22-25(3)23-32(45)47-30/h4-18,20,24-25,30H,19,21-23H2,1-3H3,(H,41,46)(H,40,42,43)/t25-,30-/m1/s1.
What are the key properties of 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 631.75 g/mol, XLogP of 8.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 58792209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).