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

About 4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-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-[(1R,3S,5S)-1-methyl-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 167302071) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-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 Name	4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-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	167302071
Molecular Formula	C27H31FN6O2
Molecular Weight	490.58 g/mol
Exact Mass	490.25
IUPAC Name	4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
SMILES	Cn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@@H]5CCC[C@](C)(C4)N5)nn3)c(O)c2)cc1=O
InChI	InChI=1S/C27H31FN6O2/c1-27-9-3-4-18(30-27)13-20(14-27)34(19-6-7-19)24-15-29-26(32-31-24)21-8-5-16(10-22(21)35)17-11-23(28)33(2)25(36)12-17/h5,8,10-12,15,18-20,30,35H,3-4,6-7,9,13-14H2,1-2H3/t18-,20-,27+/m0/s1
InChIKey	WVULWBJQGIZEPZ-GGZJYHEGSA-N
XLogP	3.78
TPSA	96.17 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-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-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (CID 167302071) is 4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-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-[(1R,3S,5S)-1-methyl-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-[(1R,3S,5S)-1-methyl-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@@H]5CCC[C@](C)(C4)N5)nn3)c(O)c2)cc1=O.

What is the InChIKey of 4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-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 WVULWBJQGIZEPZ-GGZJYHEGSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-27-9-3-4-18(30-27)13-20(14-27)34(19-6-7-19)24-15-29-26(32-31-24)21-8-5-16(10-22(21)35)17-11-23(28)33(2)25(36)12-17/h5,8,10-12,15,18-20,30,35H,3-4,6-7,9,13-14H2,1-2H3/t18-,20-,27+/m0/s1.

What are the key properties of 4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-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-[(1R,3S,5S)-1-methyl-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 490.58 g/mol, XLogP of 3.78, 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-[(1R,3S,5S)-1-methyl-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 167302071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).