N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide

C33H36Cl3N5O3 — CID 69075316

About N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide

N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide (PubChem CID 69075316) has the molecular formula C33H36Cl3N5O3 and a molecular weight of 657.04 g/mol. Its IUPAC name is N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
• PubChem CID: 69075316
• Molecular Formula: C33H36Cl3N5O3
• Molecular Weight: 657.04 g/mol
• Exact Mass: 655.19
• IUPAC Name: N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide
• SMILES: COCCCc1cc(CN(C(=O)C(C#N)Cc2ccc(N3CCC(Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C33H36Cl3N5O3/c1-21-12-28(34)32(29(35)13-21)44-27-9-10-40(20-27)31-8-5-22(17-39-31)14-23(16-37)33(42)41(26-6-7-26)19-24-15-25(4-3-11-43-2)38-18-30(24)36/h5,8,12-13,15,17-18,23,26-27H,3-4,6-7,9-11,14,19-20H2,1-2H3
• InChIKey: TTXNNOCLAMYKKX-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.04
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
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 N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?

The IUPAC name of N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide (CID 69075316) is N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?

The canonical SMILES for N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide is COCCCc1cc(CN(C(=O)C(C#N)Cc2ccc(N3CCC(Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c(Cl)cn1.

What is the InChIKey of N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?

The InChIKey is TTXNNOCLAMYKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl3N5O3/c1-21-12-28(34)32(29(35)13-21)44-27-9-10-40(20-27)31-8-5-22(17-39-31)14-23(16-37)33(42)41(26-6-7-26)19-24-15-25(4-3-11-43-2)38-18-30(24)36/h5,8,12-13,15,17-18,23,26-27H,3-4,6-7,9-11,14,19-20H2,1-2H3.

What are the key properties of N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide?

N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 657.04 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-2-cyano-N-cyclopropyl-3-[6-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 69075316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).