(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

C21H21FN6O — CID 169176187

IUPAC(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H](C)CN2c2ncccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C21H21FN6O/c1-13-8-18(28(12-13)21-23-6-3-7-24-21)20(29)27-16-5-4-14(2)17(9-16)19-25-10-15(22)11-26-19/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,27,29)/t13-,18+/m0/s1
InChIKeyWSUWAQORBBHHDD-SCLBCKFNSA-N
MW392.44 g/mol
LogP3.23
Rot. Bonds4

About (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (PubChem CID 169176187) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
PubChem CID169176187
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@H](C)CN2c2ncccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C21H21FN6O/c1-13-8-18(28(12-13)21-23-6-3-7-24-21)20(29)27-16-5-4-14(2)17(9-16)19-25-10-15(22)11-26-19/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,27,29)/t13-,18+/m0/s1
InChIKeyWSUWAQORBBHHDD-SCLBCKFNSA-N
XLogP3.23
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (CID 169176187) is (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@H]2C[C@H](C)CN2c2ncccn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is WSUWAQORBBHHDD-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13-8-18(28(12-13)21-23-6-3-7-24-21)20(29)27-16-5-4-14(2)17(9-16)19-25-10-15(22)11-26-19/h3-7,9-11,13,18H,8,12H2,1-2H3,(H,27,29)/t13-,18+/m0/s1.
What are the key properties of (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).