(5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H25BrF3N5O2 — CID 155341455

IUPAC(5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)(F)CC[C@H](C(C)(C)O)C3
InChIInChI=1S/C21H25BrF3N5O2/c1-11-8-15-13(10-29(11)19(31)27-14-5-7-26-18(22)16(14)23)17-21(24,25)6-4-12(20(2,3)32)9-30(17)28-15/h5,7,11-12,32H,4,6,8-10H2,1-3H3,(H,26,27,31)/t11-,12+/m1/s1
InChIKeyIUCZMHUQALMODW-NEPJUHHUSA-N
MW516.36 g/mol
LogP4.43
Rot. Bonds2

About (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341455) has the molecular formula C21H25BrF3N5O2 and a molecular weight of 516.36 g/mol. Its IUPAC name is (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341455
Molecular FormulaC21H25BrF3N5O2
Molecular Weight516.36 g/mol
Exact Mass515.11
IUPAC Name(5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)(F)CC[C@H](C(C)(C)O)C3
InChIInChI=1S/C21H25BrF3N5O2/c1-11-8-15-13(10-29(11)19(31)27-14-5-7-26-18(22)16(14)23)17-21(24,25)6-4-12(20(2,3)32)9-30(17)28-15/h5,7,11-12,32H,4,6,8-10H2,1-3H3,(H,26,27,31)/t11-,12+/m1/s1
InChIKeyIUCZMHUQALMODW-NEPJUHHUSA-N
XLogP4.43
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341455) is (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)(F)CC[C@H](C(C)(C)O)C3.
What is the InChIKey of (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is IUCZMHUQALMODW-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H25BrF3N5O2/c1-11-8-15-13(10-29(11)19(31)27-14-5-7-26-18(22)16(14)23)17-21(24,25)6-4-12(20(2,3)32)9-30(17)28-15/h5,7,11-12,32H,4,6,8-10H2,1-3H3,(H,26,27,31)/t11-,12+/m1/s1.
What are the key properties of (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 516.36 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-11-(2-hydroxypropan-2-yl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).