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

C26H27ClF2N4O2S — CID 21111316

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

[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 21111316) has the molecular formula C26H27ClF2N4O2S and a molecular weight of 533.04 g/mol. Its IUPAC name is [5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 21111316
• Molecular Formula: C26H27ClF2N4O2S
• Molecular Weight: 533.04 g/mol
• Exact Mass: 532.15
• IUPAC Name: [5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: Nc1ncc(-c2ccc(C(=O)N3CCCC3CN3CCCC3)s2)cc1OCc1c(F)ccc(F)c1Cl
• InChI: InChI=1S/C26H27ClF2N4O2S/c27-24-18(19(28)5-6-20(24)29)15-35-21-12-16(13-31-25(21)30)22-7-8-23(36-22)26(34)33-11-3-4-17(33)14-32-9-1-2-10-32/h5-8,12-13,17H,1-4,9-11,14-15H2,(H2,30,31)
• InChIKey: XWFZAKAZXRHRMQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.04
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 21111316) is [5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCCC3CN3CCCC3)s2)cc1OCc1c(F)ccc(F)c1Cl.

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

The InChIKey is XWFZAKAZXRHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O2S/c27-24-18(19(28)5-6-20(24)29)15-35-21-12-16(13-31-25(21)30)22-7-8-23(36-22)26(34)33-11-3-4-17(33)14-32-9-1-2-10-32/h5-8,12-13,17H,1-4,9-11,14-15H2,(H2,30,31).

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

[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 533.04 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 21111316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).