4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C25H27FN6O2 — CID 166581090

IUPAC4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5C[C@H](F)[C@@H](C4)N5)nn3)c(O)c2)cc1=O
InChIInChI=1S/C25H27FN6O2/c1-31-7-6-15(9-24(31)34)14-2-5-19(22(33)8-14)25-27-13-23(29-30-25)32(17-3-4-17)18-10-16-11-20(26)21(12-18)28-16/h2,5-9,13,16-18,20-21,28,33H,3-4,10-12H2,1H3/t16-,18-,20-,21+/m0/s1
InChIKeyQXMASUDHCKONGQ-BVPXEZJJSA-N
MW462.53 g/mol
LogP2.81
Rot. Bonds5

About 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 166581090) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID166581090
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5C[C@H](F)[C@@H](C4)N5)nn3)c(O)c2)cc1=O
InChIInChI=1S/C25H27FN6O2/c1-31-7-6-15(9-24(31)34)14-2-5-19(22(33)8-14)25-27-13-23(29-30-25)32(17-3-4-17)18-10-16-11-20(26)21(12-18)28-16/h2,5-9,13,16-18,20-21,28,33H,3-4,10-12H2,1H3/t16-,18-,20-,21+/m0/s1
InChIKeyQXMASUDHCKONGQ-BVPXEZJJSA-N
XLogP2.81
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 166581090) is 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5C[C@H](F)[C@@H](C4)N5)nn3)c(O)c2)cc1=O.
What is the InChIKey of 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is QXMASUDHCKONGQ-BVPXEZJJSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-31-7-6-15(9-24(31)34)14-2-5-19(22(33)8-14)25-27-13-23(29-30-25)32(17-3-4-17)18-10-16-11-20(26)21(12-18)28-16/h2,5-9,13,16-18,20-21,28,33H,3-4,10-12H2,1H3/t16-,18-,20-,21+/m0/s1.
What are the key properties of 4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 462.53 g/mol, XLogP of 2.81, 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,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 166581090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).