(2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid

C23H20F5N5O4S — CID 134474800

IUPAC(2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1C(F)CN(S(=O)(=O)c2ccc(F)c(-c3nc(CN)cc(-c4ccc(C(F)(F)F)nc4)n3)c2)[C@@H]1C(=O)O
InChIInChI=1S/C23H20F5N5O4S/c1-11-17(25)10-33(20(11)22(34)35)38(36,37)14-3-4-16(24)15(7-14)21-31-13(8-29)6-18(32-21)12-2-5-19(30-9-12)23(26,27)28/h2-7,9,11,17,20H,8,10,29H2,1H3,(H,34,35)/t11?,17?,20-/m0/s1
InChIKeyPCWGRRNUDJZHQD-KDXZMPPXSA-N
MW557.50 g/mol
LogP3.25
Rot. Bonds6

About (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid

(2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 134474800) has the molecular formula C23H20F5N5O4S and a molecular weight of 557.50 g/mol. Its IUPAC name is (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
PubChem CID134474800
Molecular FormulaC23H20F5N5O4S
Molecular Weight557.50 g/mol
Exact Mass557.12
IUPAC Name(2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1C(F)CN(S(=O)(=O)c2ccc(F)c(-c3nc(CN)cc(-c4ccc(C(F)(F)F)nc4)n3)c2)[C@@H]1C(=O)O
InChIInChI=1S/C23H20F5N5O4S/c1-11-17(25)10-33(20(11)22(34)35)38(36,37)14-3-4-16(24)15(7-14)21-31-13(8-29)6-18(32-21)12-2-5-19(30-9-12)23(26,27)28/h2-7,9,11,17,20H,8,10,29H2,1H3,(H,34,35)/t11?,17?,20-/m0/s1
InChIKeyPCWGRRNUDJZHQD-KDXZMPPXSA-N
XLogP3.25
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid (CID 134474800) is (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid is CC1C(F)CN(S(=O)(=O)c2ccc(F)c(-c3nc(CN)cc(-c4ccc(C(F)(F)F)nc4)n3)c2)[C@@H]1C(=O)O.
What is the InChIKey of (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PCWGRRNUDJZHQD-KDXZMPPXSA-N. The full InChI is InChI=1S/C23H20F5N5O4S/c1-11-17(25)10-33(20(11)22(34)35)38(36,37)14-3-4-16(24)15(7-14)21-31-13(8-29)6-18(32-21)12-2-5-19(30-9-12)23(26,27)28/h2-7,9,11,17,20H,8,10,29H2,1H3,(H,34,35)/t11?,17?,20-/m0/s1.
What are the key properties of (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 557.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-4-fluorophenyl]sulfonyl-4-fluoro-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134474800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).