(3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C28H33F4N5O3 — CID 169077920

About (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 169077920) has the molecular formula C28H33F4N5O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 169077920
• Molecular Formula: C28H33F4N5O3
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.25
• IUPAC Name: (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: COCCn1cc2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)c(F)cc3C)cc(N3CCOCC3)c2n1
• InChI: InChI=1S/C28H33F4N5O3/c1-18-11-23(29)24(33-27(38)36-4-3-19(16-36)15-28(30,31)32)14-22(18)20-12-21-17-37(7-8-39-2)34-26(21)25(13-20)35-5-9-40-10-6-35/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,33,38)/t19-/m0/s1
• InChIKey: AFEOCKLWRGWTJM-IBGZPJMESA-N
• XLogP: 5.44
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 169077920) is (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is COCCn1cc2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)c(F)cc3C)cc(N3CCOCC3)c2n1.

What is the InChIKey of (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is AFEOCKLWRGWTJM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33F4N5O3/c1-18-11-23(29)24(33-27(38)36-4-3-19(16-36)15-28(30,31)32)14-22(18)20-12-21-17-37(7-8-39-2)34-26(21)25(13-20)35-5-9-40-10-6-35/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,33,38)/t19-/m0/s1.

What are the key properties of (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-fluoro-5-[2-(2-methoxyethyl)-7-morpholin-4-ylindazol-5-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 169077920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).