N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide

C22H28Cl2N6O4S — CID 123874054

About N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide

N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide (PubChem CID 123874054) has the molecular formula C22H28Cl2N6O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
• PubChem CID: 123874054
• Molecular Formula: C22H28Cl2N6O4S
• Molecular Weight: 543.48 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide
• SMILES: CS(=O)(=O)NC1CCC(C(=O)Nc2cc(-c3nc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)C1
• InChI: InChI=1S/C22H28Cl2N6O4S/c1-35(32,33)30-15-3-2-14(8-15)22(31)29-18-9-16(17(23)11-26-18)20-21(24)27-12-19(28-20)25-10-13-4-6-34-7-5-13/h9,11-15,30H,2-8,10H2,1H3,(H,25,28)(H,26,29,31)
• InChIKey: MFBVBNMUZGAJOB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide?

The IUPAC name of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide (CID 123874054) is N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide?

The canonical SMILES for N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide is CS(=O)(=O)NC1CCC(C(=O)Nc2cc(-c3nc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)C1.

What is the InChIKey of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide?

The InChIKey is MFBVBNMUZGAJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N6O4S/c1-35(32,33)30-15-3-2-14(8-15)22(31)29-18-9-16(17(23)11-26-18)20-21(24)27-12-19(28-20)25-10-13-4-6-34-7-5-13/h9,11-15,30H,2-8,10H2,1H3,(H,25,28)(H,26,29,31).

What are the key properties of N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide?

N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide has a molecular weight of 543.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-3-(methanesulfonamido)cyclopentane-1-carboxamide is sourced from PubChem (CID 123874054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).