N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide

C21H24F2N4O2 — CID 139474750

IUPACN-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide
SMILESCCCC(=O)NC1CCN(c2ccc(-c3cccnc3N(C)C)c(F)c2F)C1=O
InChIInChI=1S/C21H24F2N4O2/c1-4-6-17(28)25-15-10-12-27(21(15)29)16-9-8-13(18(22)19(16)23)14-7-5-11-24-20(14)26(2)3/h5,7-9,11,15H,4,6,10,12H2,1-3H3,(H,25,28)
InChIKeyRXSISXLQXHYVPB-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.11
Rot. Bonds6

About N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide

N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 139474750) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide
PubChem CID139474750
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC NameN-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide
SMILESCCCC(=O)NC1CCN(c2ccc(-c3cccnc3N(C)C)c(F)c2F)C1=O
InChIInChI=1S/C21H24F2N4O2/c1-4-6-17(28)25-15-10-12-27(21(15)29)16-9-8-13(18(22)19(16)23)14-7-5-11-24-20(14)26(2)3/h5,7-9,11,15H,4,6,10,12H2,1-3H3,(H,25,28)
InChIKeyRXSISXLQXHYVPB-UHFFFAOYSA-N
XLogP3.11
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide?
The IUPAC name of N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide (CID 139474750) is N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide.
What is the SMILES notation for N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide?
The canonical SMILES for N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide is CCCC(=O)NC1CCN(c2ccc(-c3cccnc3N(C)C)c(F)c2F)C1=O.
What is the InChIKey of N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is RXSISXLQXHYVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-4-6-17(28)25-15-10-12-27(21(15)29)16-9-8-13(18(22)19(16)23)14-7-5-11-24-20(14)26(2)3/h5,7-9,11,15H,4,6,10,12H2,1-3H3,(H,25,28).
What are the key properties of N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide?
N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 402.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(dimethylamino)-3-pyridinyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 139474750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).