(3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C24H28F4N4O4 — CID 155144936

About (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 155144936) has the molecular formula C24H28F4N4O4 and a molecular weight of 512.50 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
• PubChem CID: 155144936
• Molecular Formula: C24H28F4N4O4
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.20
• IUPAC Name: (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)N2CC[C@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
• InChI: InChI=1S/C24H28F4N4O4/c1-15-10-19(25)20(29-23(34)32-3-2-17(14-32)24(26,27)28)13-18(15)16-11-21(31-4-7-35-8-5-31)30-22(12-16)36-9-6-33/h10-13,17,33H,2-9,14H2,1H3,(H,29,34)/t17-/m0/s1
• InChIKey: KELQPDBNJLSQJM-KRWDZBQOSA-N
• XLogP: 3.82
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 155144936) is (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC[C@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?

The InChIKey is KELQPDBNJLSQJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F4N4O4/c1-15-10-19(25)20(29-23(34)32-3-2-17(14-32)24(26,27)28)13-18(15)16-11-21(31-4-7-35-8-5-31)30-22(12-16)36-9-6-33/h10-13,17,33H,2-9,14H2,1H3,(H,29,34)/t17-/m0/s1.

What are the key properties of (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?

(3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 512.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-fluoro-5-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155144936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).