(5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C19H20BrF4N5O2 — CID 155341424

IUPAC(5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-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)C[C@@](O)(CF)CC3
InChIInChI=1S/C19H20BrF4N5O2/c1-10-6-13-11(7-28(10)17(30)26-12-2-4-25-16(20)14(12)22)15-19(23,24)8-18(31,9-21)3-5-29(15)27-13/h2,4,10,31H,3,5-9H2,1H3,(H,25,26,30)/t10-,18-/m1/s1
InChIKeySWOHZHAGTYSSPO-MLCYQJTMSA-N
MW506.30 g/mol
LogP3.74
Rot. Bonds2

About (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341424) has the molecular formula C19H20BrF4N5O2 and a molecular weight of 506.30 g/mol. Its IUPAC name is (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341424
Molecular FormulaC19H20BrF4N5O2
Molecular Weight506.30 g/mol
Exact Mass505.07
IUPAC Name(5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-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)C[C@@](O)(CF)CC3
InChIInChI=1S/C19H20BrF4N5O2/c1-10-6-13-11(7-28(10)17(30)26-12-2-4-25-16(20)14(12)22)15-19(23,24)8-18(31,9-21)3-5-29(15)27-13/h2,4,10,31H,3,5-9H2,1H3,(H,25,26,30)/t10-,18-/m1/s1
InChIKeySWOHZHAGTYSSPO-MLCYQJTMSA-N
XLogP3.74
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.30
LogP ≤ 53.74
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,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341424) is (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-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)C[C@@](O)(CF)CC3.
What is the InChIKey of (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is SWOHZHAGTYSSPO-MLCYQJTMSA-N. The full InChI is InChI=1S/C19H20BrF4N5O2/c1-10-6-13-11(7-28(10)17(30)26-12-2-4-25-16(20)14(12)22)15-19(23,24)8-18(31,9-21)3-5-29(15)27-13/h2,4,10,31H,3,5-9H2,1H3,(H,25,26,30)/t10-,18-/m1/s1.
What are the key properties of (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 506.30 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12R)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).