benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

C29H34F3N5O4 — CID 58914566

About benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate

benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (PubChem CID 58914566) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
• PubChem CID: 58914566
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
• SMILES: CCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)nc2C(F)(F)F)nc1CC
• InChI: InChI=1S/C29H34F3N5O4/c1-5-20-25(19-13-14-24(39-4)36-26(19)29(30,31)32)33-21(6-2)27(34-20)35-22-15-37(16-23(22)40-7-3)28(38)41-17-18-11-9-8-10-12-18/h8-14,22-23H,5-7,15-17H2,1-4H3,(H,34,35)/t22-,23+/m1/s1
• InChIKey: RVFNVFBIXQVZOG-PKTZIBPZSA-N
• XLogP: 5.53
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?

The IUPAC name of benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate (CID 58914566) is benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is CCO[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1nc(CC)c(-c2ccc(OC)nc2C(F)(F)F)nc1CC.

What is the InChIKey of benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?

The InChIKey is RVFNVFBIXQVZOG-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-5-20-25(19-13-14-24(39-4)36-26(19)29(30,31)32)33-21(6-2)27(34-20)35-22-15-37(16-23(22)40-7-3)28(38)41-17-18-11-9-8-10-12-18/h8-14,22-23H,5-7,15-17H2,1-4H3,(H,34,35)/t22-,23+/m1/s1.

What are the key properties of benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate?

benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate has a molecular weight of 573.62 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,4S)-3-[[3,6-diethyl-5-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]amino]-4-ethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58914566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).