(2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide

C31H37Cl3N4O4 — CID 24746628

About (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide

(2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide (PubChem CID 24746628) has the molecular formula C31H37Cl3N4O4 and a molecular weight of 636.02 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide
• PubChem CID: 24746628
• Molecular Formula: C31H37Cl3N4O4
• Molecular Weight: 636.02 g/mol
• Exact Mass: 634.19
• IUPAC Name: (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide
• SMILES: COCCCc1cc(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C31H37Cl3N4O4/c1-20-12-26(32)30(27(33)13-20)42-11-10-41-29-8-5-21(17-37-29)14-22(16-35)31(39)38(25-6-7-25)19-23-15-24(4-3-9-40-2)36-18-28(23)34/h5,8,12-13,15,17-18,22,25H,3-4,6-7,9-11,14,16,19,35H2,1-2H3/t22-/m1/s1
• InChIKey: PECZAFXDPXQUKM-JOCHJYFZSA-N
• XLogP: 6.09
• TPSA: 99.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.02
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide?

The IUPAC name of (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide (CID 24746628) is (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide.

What is the SMILES notation for (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide?

The canonical SMILES for (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide is COCCCc1cc(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)nc2)C2CC2)c(Cl)cn1.

What is the InChIKey of (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide?

The InChIKey is PECZAFXDPXQUKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37Cl3N4O4/c1-20-12-26(32)30(27(33)13-20)42-11-10-41-29-8-5-21(17-37-29)14-22(16-35)31(39)38(25-6-7-25)19-23-15-24(4-3-9-40-2)36-18-28(23)34/h5,8,12-13,15,17-18,22,25H,3-4,6-7,9-11,14,16,19,35H2,1-2H3/t22-/m1/s1.

What are the key properties of (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide?

(2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide has a molecular weight of 636.02 g/mol, XLogP of 6.09, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(aminomethyl)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-3-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]propanamide is sourced from PubChem (CID 24746628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).