1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

C29H33F2N9O2 — CID 170206526

About 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 170206526) has the molecular formula C29H33F2N9O2 and a molecular weight of 577.64 g/mol. Its IUPAC name is 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 170206526
• Molecular Formula: C29H33F2N9O2
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.27
• IUPAC Name: 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2cnc(C(F)(F)CN3CCCC3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H33F2N9O2/c1-5-23(41)20-14-33-25(36-26-16-32-24(15-34-26)29(30,31)17-40-11-6-7-12-40)13-22(20)39(3)21-10-8-9-19(27(21)42-4)28-35-18-38(2)37-28/h8-10,13-16,18H,5-7,11-12,17H2,1-4H3,(H,33,34,36)
• InChIKey: UMHGDVJRKUESFN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 170206526) is 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2cnc(C(F)(F)CN3CCCC3)cn2)cc1N(C)c1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The InChIKey is UMHGDVJRKUESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9O2/c1-5-23(41)20-14-33-25(36-26-16-32-24(15-34-26)29(30,31)17-40-11-6-7-12-40)13-22(20)39(3)21-10-8-9-19(27(21)42-4)28-35-18-38(2)37-28/h8-10,13-16,18H,5-7,11-12,17H2,1-4H3,(H,33,34,36).

What are the key properties of 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 577.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-(1,1-difluoro-2-pyrrolidin-1-ylethyl)pyrazin-2-yl]amino]-4-[2-methoxy-N-methyl-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 170206526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).