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

C23H19F5N4O3S — CID 118008486

IUPAC(2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F5N4O3S/c24-14-2-4-17(5-3-14)36(34,35)32-11-15(25)8-21(32)23(33)29-10-16-9-20(31-12-30-16)13-1-6-18(22(27)28)19(26)7-13/h1-7,9,12,15,21-22H,8,10-11H2,(H,29,33)/t15-,21+/m1/s1
InChIKeySXUKBNBSHRPWJJ-VFNWGFHPSA-N
MW526.49 g/mol
LogP3.78
Rot. Bonds7

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

(2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008486) has the molecular formula C23H19F5N4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008486
Molecular FormulaC23H19F5N4O3S
Molecular Weight526.49 g/mol
Exact Mass526.11
IUPAC Name(2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F5N4O3S/c24-14-2-4-17(5-3-14)36(34,35)32-11-15(25)8-21(32)23(33)29-10-16-9-20(31-12-30-16)13-1-6-18(22(27)28)19(26)7-13/h1-7,9,12,15,21-22H,8,10-11H2,(H,29,33)/t15-,21+/m1/s1
InChIKeySXUKBNBSHRPWJJ-VFNWGFHPSA-N
XLogP3.78
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008486) is (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is SXUKBNBSHRPWJJ-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H19F5N4O3S/c24-14-2-4-17(5-3-14)36(34,35)32-11-15(25)8-21(32)23(33)29-10-16-9-20(31-12-30-16)13-1-6-18(22(27)28)19(26)7-13/h1-7,9,12,15,21-22H,8,10-11H2,(H,29,33)/t15-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[6-[4-(difluoromethyl)-3-fluorophenyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).