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

C27H28F4N4O5 — CID 89476616

IUPAC(3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1
InChIInChI=1S/C27H28F4N4O5/c1-16(27(29,30)31)40-15-17-4-3-5-18(10-17)22-13-24(33-26(37)19-11-25(36)32-14-19)34-35(22)23-12-20(6-7-21(23)28)39-9-8-38-2/h3-7,10,12-13,16,19H,8-9,11,14-15H2,1-2H3,(H,32,36)(H,33,34,37)/t16-,19+/m1/s1
InChIKeyOATVXPBVVCMMSS-APWZRJJASA-N
MW564.54 g/mol
LogP4.25
Rot. Bonds11

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

(3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476616) has the molecular formula C27H28F4N4O5 and a molecular weight of 564.54 g/mol. Its IUPAC name is (3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-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-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476616
Molecular FormulaC27H28F4N4O5
Molecular Weight564.54 g/mol
Exact Mass564.20
IUPAC Name(3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1
InChIInChI=1S/C27H28F4N4O5/c1-16(27(29,30)31)40-15-17-4-3-5-18(10-17)22-13-24(33-26(37)19-11-25(36)32-14-19)34-35(22)23-12-20(6-7-21(23)28)39-9-8-38-2/h3-7,10,12-13,16,19H,8-9,11,14-15H2,1-2H3,(H,32,36)(H,33,34,37)/t16-,19+/m1/s1
InChIKeyOATVXPBVVCMMSS-APWZRJJASA-N
XLogP4.25
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-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-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476616) is (3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-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-(2-methoxyethoxy)phenyl]-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-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is COCCOc1ccc(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-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OATVXPBVVCMMSS-APWZRJJASA-N. The full InChI is InChI=1S/C27H28F4N4O5/c1-16(27(29,30)31)40-15-17-4-3-5-18(10-17)22-13-24(33-26(37)19-11-25(36)32-14-19)34-35(22)23-12-20(6-7-21(23)28)39-9-8-38-2/h3-7,10,12-13,16,19H,8-9,11,14-15H2,1-2H3,(H,32,36)(H,33,34,37)/t16-,19+/m1/s1.
What are the key properties of (3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 564.54 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[2-fluoro-5-(2-methoxyethoxy)phenyl]-5-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).