[3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C29H31ClF2N4O2 — CID 91054179

About [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 91054179) has the molecular formula C29H31ClF2N4O2 and a molecular weight of 541.04 g/mol. Its IUPAC name is [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 91054179
• Molecular Formula: C29H31ClF2N4O2
• Molecular Weight: 541.04 g/mol
• Exact Mass: 540.21
• IUPAC Name: [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: Nc1ncc(-c2cccc(C(=O)N3CCCC3CN3CCCC3)c2)cc1OCCc1c(F)ccc(F)c1Cl
• InChI: InChI=1S/C29H31ClF2N4O2/c30-27-23(24(31)8-9-25(27)32)10-14-38-26-16-21(17-34-28(26)33)19-5-3-6-20(15-19)29(37)36-13-4-7-22(36)18-35-11-1-2-12-35/h3,5-6,8-9,15-17,22H,1-2,4,7,10-14,18H2,(H2,33,34)
• InChIKey: GAXBVWMSWPPVKT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.04
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 91054179) is [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2cccc(C(=O)N3CCCC3CN3CCCC3)c2)cc1OCCc1c(F)ccc(F)c1Cl.

What is the InChIKey of [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is GAXBVWMSWPPVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O2/c30-27-23(24(31)8-9-25(27)32)10-14-38-26-16-21(17-34-28(26)33)19-5-3-6-20(15-19)29(37)36-13-4-7-22(36)18-35-11-1-2-12-35/h3,5-6,8-9,15-17,22H,1-2,4,7,10-14,18H2,(H2,33,34).

What are the key properties of [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 541.04 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91054179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).