(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide

C34H29F2N5O4 — CID 144912410

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(Oc3ncccn3)cc12
InChIInChI=1S/C34H29F2N5O4/c1-20-7-3-4-8-24(20)25-9-5-10-28(32(25)36)39-33(44)30-15-22(35)17-41(30)31(43)19-40-18-27(21(2)42)26-16-23(11-12-29(26)40)45-34-37-13-6-14-38-34/h3-14,16,18,22,30H,15,17,19H2,1-2H3,(H,39,44)/t22-,30+/m1/s1
InChIKeyYKYKTIJCASRCOL-RCRUUEGKSA-N
MW609.63 g/mol
LogP6.12
Rot. Bonds8

About (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 144912410) has the molecular formula C34H29F2N5O4 and a molecular weight of 609.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID144912410
Molecular FormulaC34H29F2N5O4
Molecular Weight609.63 g/mol
Exact Mass609.22
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(Oc3ncccn3)cc12
InChIInChI=1S/C34H29F2N5O4/c1-20-7-3-4-8-24(20)25-9-5-10-28(32(25)36)39-33(44)30-15-22(35)17-41(30)31(43)19-40-18-27(21(2)42)26-16-23(11-12-29(26)40)45-34-37-13-6-14-38-34/h3-14,16,18,22,30H,15,17,19H2,1-2H3,(H,39,44)/t22-,30+/m1/s1
InChIKeyYKYKTIJCASRCOL-RCRUUEGKSA-N
XLogP6.12
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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US10889571, Example 24
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide (CID 144912410) is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(Oc3ncccn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YKYKTIJCASRCOL-RCRUUEGKSA-N. The full InChI is InChI=1S/C34H29F2N5O4/c1-20-7-3-4-8-24(20)25-9-5-10-28(32(25)36)39-33(44)30-15-22(35)17-41(30)31(43)19-40-18-27(21(2)42)26-16-23(11-12-29(26)40)45-34-37-13-6-14-38-34/h3-14,16,18,22,30H,15,17,19H2,1-2H3,(H,39,44)/t22-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 609.63 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-4-fluoro-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144912410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).