(2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C25H29FN2O2 — CID 93116154

About (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93116154) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 93116154
• Molecular Formula: C25H29FN2O2
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.22
• IUPAC Name: (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccccc1OC[C@H](O)CN(Cc1cccn1Cc1ccc(F)cc1)C1CC1
• InChI: InChI=1S/C25H29FN2O2/c1-19-5-2-3-7-25(19)30-18-24(29)17-28(22-12-13-22)16-23-6-4-14-27(23)15-20-8-10-21(26)11-9-20/h2-11,14,22,24,29H,12-13,15-18H2,1H3/t24-/m1/s1
• InChIKey: PTETVIUBFVCMPW-XMMPIXPASA-N
• XLogP: 4.39
• TPSA: 37.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 93116154) is (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@H](O)CN(Cc1cccn1Cc1ccc(F)cc1)C1CC1.

What is the InChIKey of (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is PTETVIUBFVCMPW-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-19-5-2-3-7-25(19)30-18-24(29)17-28(22-12-13-22)16-23-6-4-14-27(23)15-20-8-10-21(26)11-9-20/h2-11,14,22,24,29H,12-13,15-18H2,1H3/t24-/m1/s1.

What are the key properties of (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?

(2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 408.52 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[cyclopropyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93116154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).