[(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol

C18H20BrF4N5O2 — CID 155361804

IUPAC[(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol
SMILESOC[C@@]1(F)CCC(F)(F)c2c3c(nn2C1)CCN(C(O)Nc1ccnc(Br)c1F)C3
InChIInChI=1S/C18H20BrF4N5O2/c19-15-13(20)12(1-5-24-15)25-16(30)27-6-2-11-10(7-27)14-18(22,23)4-3-17(21,9-29)8-28(14)26-11/h1,5,16,29-30H,2-4,6-9H2,(H,24,25)/t16?,17-/m1/s1
InChIKeyXGLPZRHBWUALTF-ZYMOGRSISA-N
MW494.29 g/mol
LogP2.51
Rot. Bonds4

About [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol

[(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol (PubChem CID 155361804) has the molecular formula C18H20BrF4N5O2 and a molecular weight of 494.29 g/mol. Its IUPAC name is [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol.

Molecular Properties

Compound Name[(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol
PubChem CID155361804
Molecular FormulaC18H20BrF4N5O2
Molecular Weight494.29 g/mol
Exact Mass493.07
IUPAC Name[(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol
SMILESOC[C@@]1(F)CCC(F)(F)c2c3c(nn2C1)CCN(C(O)Nc1ccnc(Br)c1F)C3
InChIInChI=1S/C18H20BrF4N5O2/c19-15-13(20)12(1-5-24-15)25-16(30)27-6-2-11-10(7-27)14-18(22,23)4-3-17(21,9-29)8-28(14)26-11/h1,5,16,29-30H,2-4,6-9H2,(H,24,25)/t16?,17-/m1/s1
InChIKeyXGLPZRHBWUALTF-ZYMOGRSISA-N
XLogP2.51
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R,11R)-N-(2-bromo-3-fluoro-4-pyridinyl)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341319
(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
CID 155352825
(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
(5R,11S)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155352875
methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate
CID 167612310
N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155352805
(12S)-N-(2-bromo-3-fluoro-4-pyridinyl)-14,14-difluoro-12-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167672179
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
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 165381885
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
N-(2-bromo-3-fluoro-4-pyridinyl)-11-(2,2-difluoroethoxymethyl)-11,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 162461048
methyl N-[[4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 155352865

Frequently Asked Questions

What is the IUPAC name of [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol?
The IUPAC name of [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol (CID 155361804) is [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol.
What is the SMILES notation for [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol?
The canonical SMILES for [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol is OC[C@@]1(F)CCC(F)(F)c2c3c(nn2C1)CCN(C(O)Nc1ccnc(Br)c1F)C3.
What is the InChIKey of [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol?
The InChIKey is XGLPZRHBWUALTF-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H20BrF4N5O2/c19-15-13(20)12(1-5-24-15)25-16(30)27-6-2-11-10(7-27)14-18(22,23)4-3-17(21,9-29)8-28(14)26-11/h1,5,16,29-30H,2-4,6-9H2,(H,24,25)/t16?,17-/m1/s1.
What are the key properties of [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol?
[(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol has a molecular weight of 494.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-3-fluoro-4-pyridinyl)amino]-[(11R)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanol is sourced from PubChem (CID 155361804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).