(2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

C31H29FN4O5 — CID 171059305

IUPAC(2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2cc3c(c(-c4cnc(N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(F)cc5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C31H29FN4O5/c1-17(18-6-8-22(32)9-7-18)35-29(37)24-5-4-10-36(24)31-33-14-21(15-34-31)27-23-13-26(40-3)25(39-2)12-19(23)11-20-16-41-30(38)28(20)27/h6-9,11-15,17,24H,4-5,10,16H2,1-3H3,(H,35,37)/t17-,24-/m0/s1
InChIKeyWHYBHGQMUGWWKI-XDHUDOTRSA-N
MW556.59 g/mol
LogP4.97
Rot. Bonds7

About (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 171059305) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID171059305
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name(2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2cc3c(c(-c4cnc(N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(F)cc5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C31H29FN4O5/c1-17(18-6-8-22(32)9-7-18)35-29(37)24-5-4-10-36(24)31-33-14-21(15-34-31)27-23-13-26(40-3)25(39-2)12-19(23)11-20-16-41-30(38)28(20)27/h6-9,11-15,17,24H,4-5,10,16H2,1-3H3,(H,35,37)/t17-,24-/m0/s1
InChIKeyWHYBHGQMUGWWKI-XDHUDOTRSA-N
XLogP4.97
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyrimidin-5-yl)phenyl)imidazolidine-2,4-dione
CID 49865107
US10457669, Example 504
CID 129078011
US20240368104, Example 209
CID 165394159
US20240368104, Example 55
CID 165394262
US20240368104, Example 208
CID 165394350
US20240368104, Example 216
CID 171059221
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134801397
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-4-[2-(4-fluorophenoxy)pyrimidin-5-YL]benzamide
CID 53116787
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 155902740
US20240368104, Example 182
CID 165394106
US20240368104, Example 85
CID 165394107
US20240368104, Example 7
CID 165394108

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (CID 171059305) is (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is COc1cc2cc3c(c(-c4cnc(N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(F)cc5)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WHYBHGQMUGWWKI-XDHUDOTRSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-17(18-6-8-22(32)9-7-18)35-29(37)24-5-4-10-36(24)31-33-14-21(15-34-31)27-23-13-26(40-3)25(39-2)12-19(23)11-20-16-41-30(38)28(20)27/h6-9,11-15,17,24H,4-5,10,16H2,1-3H3,(H,35,37)/t17-,24-/m0/s1.
What are the key properties of (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(6,7-dimethoxy-3-oxo-1H-benzo[f][2]benzofuran-4-yl)pyrimidin-2-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171059305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).