(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H20F4N4O3S — CID 144826654

IUPAC(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O3S/c24-16-5-9-19(10-6-16)35(33)31-11-1-2-21(31)22(32)28-13-17-12-20(30-14-29-17)15-3-7-18(8-4-15)34-23(25,26)27/h3-10,12,14,21H,1-2,11,13H2,(H,28,32)/t21-,35?/m0/s1
InChIKeyFZKAIPYJQANNPU-YEMWWFHJSA-N
MW508.50 g/mol
LogP3.98
Rot. Bonds7

About (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826654) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID144826654
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F4N4O3S/c24-16-5-9-19(10-6-16)35(33)31-11-1-2-21(31)22(32)28-13-17-12-20(30-14-29-17)15-3-7-18(8-4-15)34-23(25,26)27/h3-10,12,14,21H,1-2,11,13H2,(H,28,32)/t21-,35?/m0/s1
InChIKeyFZKAIPYJQANNPU-YEMWWFHJSA-N
XLogP3.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 144826654) is (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FZKAIPYJQANNPU-YEMWWFHJSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c24-16-5-9-19(10-6-16)35(33)31-11-1-2-21(31)22(32)28-13-17-12-20(30-14-29-17)15-3-7-18(8-4-15)34-23(25,26)27/h3-10,12,14,21H,1-2,11,13H2,(H,28,32)/t21-,35?/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).