4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one

C28H32F2N6O2 — CID 162372450

IUPAC4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
SMILESCn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cc1=O
InChIInChI=1S/C28H32F2N6O2/c1-27-9-4-10-28(2,34-27)25(30)20(14-27)36(18-6-7-18)23-15-31-26(33-32-23)19-8-5-16(11-21(19)37)17-12-22(29)35(3)24(38)13-17/h5,8,11-13,15,18,20,25,34,37H,4,6-7,9-10,14H2,1-3H3/t20-,25-,27-,28+/m1/s1
InChIKeyQKRZFPYZSHVHJD-UGIQQZTCSA-N
MW522.60 g/mol
LogP4.12
Rot. Bonds5

About 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one

4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (PubChem CID 162372450) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
PubChem CID162372450
Molecular FormulaC28H32F2N6O2
Molecular Weight522.60 g/mol
Exact Mass522.26
IUPAC Name4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
SMILESCn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cc1=O
InChIInChI=1S/C28H32F2N6O2/c1-27-9-4-10-28(2,34-27)25(30)20(14-27)36(18-6-7-18)23-15-31-26(33-32-23)19-8-5-16(11-21(19)37)17-12-22(29)35(3)24(38)13-17/h5,8,11-13,15,18,20,25,34,37H,4,6-7,9-10,14H2,1-3H3/t20-,25-,27-,28+/m1/s1
InChIKeyQKRZFPYZSHVHJD-UGIQQZTCSA-N
XLogP4.12
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (CID 162372450) is 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is Cn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cc1=O.
What is the InChIKey of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
The InChIKey is QKRZFPYZSHVHJD-UGIQQZTCSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-27-9-4-10-28(2,34-27)25(30)20(14-27)36(18-6-7-18)23-15-31-26(33-32-23)19-8-5-16(11-21(19)37)17-12-22(29)35(3)24(38)13-17/h5,8,11-13,15,18,20,25,34,37H,4,6-7,9-10,14H2,1-3H3/t20-,25-,27-,28+/m1/s1.
What are the key properties of 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one has a molecular weight of 522.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 162372450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).