1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C23H24FN5O2 — CID 134796089

IUPAC1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCCN1c1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C23H24FN5O2/c1-31-20-11-5-2-7-16(20)15-26-22(30)19-10-6-14-29(19)23-25-13-12-21(28-23)27-18-9-4-3-8-17(18)24/h2-5,7-9,11-13,19H,6,10,14-15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyWDCRJEVOAMHOCS-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 134796089) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID134796089
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CNC(=O)C1CCCN1c1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C23H24FN5O2/c1-31-20-11-5-2-7-16(20)15-26-22(30)19-10-6-14-29(19)23-25-13-12-21(28-23)27-18-9-4-3-8-17(18)24/h2-5,7-9,11-13,19H,6,10,14-15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyWDCRJEVOAMHOCS-UHFFFAOYSA-N
XLogP3.65
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 134796089) is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccccc1CNC(=O)C1CCCN1c1nccc(Nc2ccccc2F)n1.
What is the InChIKey of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is WDCRJEVOAMHOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-31-20-11-5-2-7-16(20)15-26-22(30)19-10-6-14-29(19)23-25-13-12-21(28-23)27-18-9-4-3-8-17(18)24/h2-5,7-9,11-13,19H,6,10,14-15H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134796089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).