4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

C27H28F2N4O2 — CID 67538695

IUPAC4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESCC(C)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-27(2,21-10-9-19(28)16-22(21)29)26(35)33-15-3-4-23(33)24(30)17-5-7-18(8-6-17)25(34)32-20-11-13-31-14-12-20/h5-14,16,23-24H,3-4,15,30H2,1-2H3,(H,31,32,34)
InChIKeyNQFANHIFAQCWBT-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.58
Rot. Bonds6

About 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide

4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (PubChem CID 67538695) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
PubChem CID67538695
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide
SMILESCC(C)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-27(2,21-10-9-19(28)16-22(21)29)26(35)33-15-3-4-23(33)24(30)17-5-7-18(8-6-17)25(34)32-20-11-13-31-14-12-20/h5-14,16,23-24H,3-4,15,30H2,1-2H3,(H,31,32,34)
InChIKeyNQFANHIFAQCWBT-UHFFFAOYSA-N
XLogP4.58
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide (CID 67538695) is 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is CC(C)(C(=O)N1CCCC1C(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1F.
What is the InChIKey of 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
The InChIKey is NQFANHIFAQCWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-27(2,21-10-9-19(28)16-22(21)29)26(35)33-15-3-4-23(33)24(30)17-5-7-18(8-6-17)25(34)32-20-11-13-31-14-12-20/h5-14,16,23-24H,3-4,15,30H2,1-2H3,(H,31,32,34).
What are the key properties of 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide?
4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide has a molecular weight of 478.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[1-[2-(2,4-difluorophenyl)-2-methylpropanoyl]pyrrolidin-2-yl]methyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 67538695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).