(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H20F4N4O3S — CID 118008389

IUPAC(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)F)cc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O3S/c24-16-5-7-18(8-6-16)35(33,34)31-10-9-19(25)21(31)23(32)28-12-17-11-20(30-13-29-17)14-1-3-15(4-2-14)22(26)27/h1-8,11,13,19,21-22H,9-10,12H2,(H,28,32)/t19-,21-/m0/s1
InChIKeyPGPPQKVBZGTYCD-FPOVZHCZSA-N
MW508.50 g/mol
LogP3.64
Rot. Bonds7

About (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008389) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008389
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)F)cc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O3S/c24-16-5-7-18(8-6-16)35(33,34)31-10-9-19(25)21(31)23(32)28-12-17-11-20(30-13-29-17)14-1-3-15(4-2-14)22(26)27/h1-8,11,13,19,21-22H,9-10,12H2,(H,28,32)/t19-,21-/m0/s1
InChIKeyPGPPQKVBZGTYCD-FPOVZHCZSA-N
XLogP3.64
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008389) is (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)F)cc2)ncn1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is PGPPQKVBZGTYCD-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c24-16-5-7-18(8-6-16)35(33,34)31-10-9-19(25)21(31)23(32)28-12-17-11-20(30-13-29-17)14-1-3-15(4-2-14)22(26)27/h1-8,11,13,19,21-22H,9-10,12H2,(H,28,32)/t19-,21-/m0/s1.
What are the key properties of (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).