2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide

C26H20F3N5O3 — CID 162573855

About 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide

2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide (PubChem CID 162573855) has the molecular formula C26H20F3N5O3 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide
• PubChem CID: 162573855
• Molecular Formula: C26H20F3N5O3
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.15
• IUPAC Name: 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide
• SMILES: Cn1cc(-n2ncc3cc4c(cc32)-c2cc(F)ccc2C2[C@@H](NC(=O)C(C)(F)F)CC(=O)N42)ccc1=O
• InChI: InChI=1S/C26H20F3N5O3/c1-26(28,29)25(37)31-19-10-23(36)33-21-7-13-11-30-34(15-4-6-22(35)32(2)12-15)20(13)9-18(21)17-8-14(27)3-5-16(17)24(19)33/h3-9,11-12,19,24H,10H2,1-2H3,(H,31,37)/t19-,24?/m0/s1
• InChIKey: XGCMSZXJMUYWGG-XGLRFROISA-N
• XLogP: 3.46
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide?

The IUPAC name of 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide (CID 162573855) is 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide.

What is the SMILES notation for 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide?

The canonical SMILES for 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide is Cn1cc(-n2ncc3cc4c(cc32)-c2cc(F)ccc2C2[C@@H](NC(=O)C(C)(F)F)CC(=O)N42)ccc1=O.

What is the InChIKey of 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide?

The InChIKey is XGCMSZXJMUYWGG-XGLRFROISA-N. The full InChI is InChI=1S/C26H20F3N5O3/c1-26(28,29)25(37)31-19-10-23(36)33-21-7-13-11-30-34(15-4-6-22(35)32(2)12-15)20(13)9-18(21)17-8-14(27)3-5-16(17)24(19)33/h3-9,11-12,19,24H,10H2,1-2H3,(H,31,37)/t19-,24?/m0/s1.

What are the key properties of 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide?

2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide has a molecular weight of 507.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(5S)-10-fluoro-16-(1-methyl-6-oxo-3-pyridinyl)-3-oxo-2,16,17-triazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(13),7(12),8,10,14,17,19-heptaen-5-yl]propanamide is sourced from PubChem (CID 162573855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).