(2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C29H24ClF4N5O4 — CID 145080364

About (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 145080364) has the molecular formula C29H24ClF4N5O4 and a molecular weight of 617.99 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• PubChem CID: 145080364
• Molecular Formula: C29H24ClF4N5O4
• Molecular Weight: 617.99 g/mol
• Exact Mass: 617.15
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Oc3ncccn3)ccc12
• InChI: InChI=1S/C29H24ClF4N5O4/c1-16(40)21-14-38(23-11-19(6-7-20(21)23)43-28-35-8-3-9-36-28)15-25(41)39-13-18(29(32,33)34)10-24(39)27(42)37-12-17-4-2-5-22(30)26(17)31/h2-9,11,14,18,24H,10,12-13,15H2,1H3,(H,37,42)/t18-,24+/m1/s1
• InChIKey: XDYSUGQYKUHOPV-KOSHJBKYSA-N
• XLogP: 5.31
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.99
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 145080364) is (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(Oc3ncccn3)ccc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The InChIKey is XDYSUGQYKUHOPV-KOSHJBKYSA-N. The full InChI is InChI=1S/C29H24ClF4N5O4/c1-16(40)21-14-38(23-11-19(6-7-20(21)23)43-28-35-8-3-9-36-28)15-25(41)39-13-18(29(32,33)34)10-24(39)27(42)37-12-17-4-2-5-22(30)26(17)31/h2-9,11,14,18,24H,10,12-13,15H2,1H3,(H,37,42)/t18-,24+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 617.99 g/mol, XLogP of 5.31, 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-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 145080364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).