(5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide

C18H18BrF2N5O2 — CID 155341425

IUPAC(5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)=C[C@@H](O)CC3
InChIInChI=1S/C18H18BrF2N5O2/c1-9-6-14-11(16-12(20)7-10(27)3-5-26(16)24-14)8-25(9)18(28)23-13-2-4-22-17(19)15(13)21/h2,4,7,9-10,27H,3,5-6,8H2,1H3,(H,22,23,28)/t9-,10+/m1/s1
InChIKeyUNXKLGYWPAGWGY-ZJUUUORDSA-N
MW454.28 g/mol
LogP3.23
Rot. Bonds1

About (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide

(5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide (PubChem CID 155341425) has the molecular formula C18H18BrF2N5O2 and a molecular weight of 454.28 g/mol. Its IUPAC name is (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide.

Molecular Properties

Compound Name(5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide
PubChem CID155341425
Molecular FormulaC18H18BrF2N5O2
Molecular Weight454.28 g/mol
Exact Mass453.06
IUPAC Name(5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)=C[C@@H](O)CC3
InChIInChI=1S/C18H18BrF2N5O2/c1-9-6-14-11(16-12(20)7-10(27)3-5-26(16)24-14)8-25(9)18(28)23-13-2-4-22-17(19)15(13)21/h2,4,7,9-10,27H,3,5-6,8H2,1H3,(H,22,23,28)/t9-,10+/m1/s1
InChIKeyUNXKLGYWPAGWGY-ZJUUUORDSA-N
XLogP3.23
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.23
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,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide?
The IUPAC name of (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide (CID 155341425) is (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide.
What is the SMILES notation for (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide?
The canonical SMILES for (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide is C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccnc(Br)c1F)C(F)=C[C@@H](O)CC3.
What is the InChIKey of (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide?
The InChIKey is UNXKLGYWPAGWGY-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H18BrF2N5O2/c1-9-6-14-11(16-12(20)7-10(27)3-5-26(16)24-14)8-25(9)18(28)23-13-2-4-22-17(19)15(13)21/h2,4,7,9-10,27H,3,5-6,8H2,1H3,(H,22,23,28)/t9-,10+/m1/s1.
What are the key properties of (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide?
(5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide has a molecular weight of 454.28 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxamide is sourced from PubChem (CID 155341425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).