(5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

C18H21BrF3N5O2 — CID 155360748

About (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

(5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (PubChem CID 155360748) has the molecular formula C18H21BrF3N5O2 and a molecular weight of 476.30 g/mol. Its IUPAC name is (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.

Molecular Properties

• Compound Name: (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
• PubChem CID: 155360748
• Molecular Formula: C18H21BrF3N5O2
• Molecular Weight: 476.30 g/mol
• Exact Mass: 475.08
• IUPAC Name: (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(O)Nc1ccnc(Br)c1F)C(F)(F)CC[C@H](O)C3
• InChI: InChI=1S/C18H21BrF3N5O2/c1-9-6-13-11(15-18(21,22)4-2-10(28)7-27(15)25-13)8-26(9)17(29)24-12-3-5-23-16(19)14(12)20/h3,5,9-10,17,28-29H,2,4,6-8H2,1H3,(H,23,24)/t9-,10+,17?/m1/s1
• InChIKey: IHEUIJVSXYYPTQ-ALJWHKCZSA-N
• XLogP: 2.56
• TPSA: 86.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.30
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?

The IUPAC name of (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (CID 155360748) is (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.

What is the SMILES notation for (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?

The canonical SMILES for (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is C[C@@H]1Cc2nn3c(c2CN1C(O)Nc1ccnc(Br)c1F)C(F)(F)CC[C@H](O)C3.

What is the InChIKey of (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?

The InChIKey is IHEUIJVSXYYPTQ-ALJWHKCZSA-N. The full InChI is InChI=1S/C18H21BrF3N5O2/c1-9-6-13-11(15-18(21,22)4-2-10(28)7-27(15)25-13)8-26(9)17(29)24-12-3-5-23-16(19)14(12)20/h3,5,9-10,17,28-29H,2,4,6-8H2,1H3,(H,23,24)/t9-,10+,17?/m1/s1.

What are the key properties of (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?

(5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol has a molecular weight of 476.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S)-4-[[(2-bromo-3-fluoro-4-pyridinyl)amino]-hydroxymethyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is sourced from PubChem (CID 155360748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).