(3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C27H28F4N4O4 — CID 89476615

IUPAC(3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1
InChIInChI=1S/C27H28F4N4O4/c1-15(2)39-20-7-8-21(28)23(11-20)35-22(12-24(34-35)33-26(37)19-10-25(36)32-13-19)18-6-4-5-17(9-18)14-38-16(3)27(29,30)31/h4-9,11-12,15-16,19H,10,13-14H2,1-3H3,(H,32,36)(H,33,34,37)/t16-,19+/m1/s1
InChIKeyXVYXLQHTUBOYEO-APWZRJJASA-N
MW548.54 g/mol
LogP5.01
Rot. Bonds9

About (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476615) has the molecular formula C27H28F4N4O4 and a molecular weight of 548.54 g/mol. Its IUPAC name is (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476615
Molecular FormulaC27H28F4N4O4
Molecular Weight548.54 g/mol
Exact Mass548.20
IUPAC Name(3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1
InChIInChI=1S/C27H28F4N4O4/c1-15(2)39-20-7-8-21(28)23(11-20)35-22(12-24(34-35)33-26(37)19-10-25(36)32-13-19)18-6-4-5-17(9-18)14-38-16(3)27(29,30)31/h4-9,11-12,15-16,19H,10,13-14H2,1-3H3,(H,32,36)(H,33,34,37)/t16-,19+/m1/s1
InChIKeyXVYXLQHTUBOYEO-APWZRJJASA-N
XLogP5.01
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476615) is (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1.
What is the InChIKey of (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XVYXLQHTUBOYEO-APWZRJJASA-N. The full InChI is InChI=1S/C27H28F4N4O4/c1-15(2)39-20-7-8-21(28)23(11-20)35-22(12-24(34-35)33-26(37)19-10-25(36)32-13-19)18-6-4-5-17(9-18)14-38-16(3)27(29,30)31/h4-9,11-12,15-16,19H,10,13-14H2,1-3H3,(H,32,36)(H,33,34,37)/t16-,19+/m1/s1.
What are the key properties of (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 548.54 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(2-fluoro-5-propan-2-yloxyphenyl)-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).