(3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol

C24H31FN8O — CID 166547296

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3cnnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C24H31FN8O/c1-14(2)17-10-27-22(33-8-5-15(33)3)18-11-26-20(9-16(17)18)29-21-12-28-31-23(30-21)32-7-6-19(34)24(4,25)13-32/h9-12,14-15,19,34H,5-8,13H2,1-4H3,(H,26,29,30,31)/t15-,19-,24+/m1/s1
InChIKeyMIEBRHWYUWUMBR-JLCUDIMXSA-N
MW466.57 g/mol
LogP3.58
Rot. Bonds5

About (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol

(3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol (PubChem CID 166547296) has the molecular formula C24H31FN8O and a molecular weight of 466.57 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol
PubChem CID166547296
Molecular FormulaC24H31FN8O
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3cnnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C24H31FN8O/c1-14(2)17-10-27-22(33-8-5-15(33)3)18-11-26-20(9-16(17)18)29-21-12-28-31-23(30-21)32-7-6-19(34)24(4,25)13-32/h9-12,14-15,19,34H,5-8,13H2,1-4H3,(H,26,29,30,31)/t15-,19-,24+/m1/s1
InChIKeyMIEBRHWYUWUMBR-JLCUDIMXSA-N
XLogP3.58
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol (CID 166547296) is (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol is CC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3cnnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol?
The InChIKey is MIEBRHWYUWUMBR-JLCUDIMXSA-N. The full InChI is InChI=1S/C24H31FN8O/c1-14(2)17-10-27-22(33-8-5-15(33)3)18-11-26-20(9-16(17)18)29-21-12-28-31-23(30-21)32-7-6-19(34)24(4,25)13-32/h9-12,14-15,19,34H,5-8,13H2,1-4H3,(H,26,29,30,31)/t15-,19-,24+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol?
(3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol has a molecular weight of 466.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-3-methyl-1-[5-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]-1,2,4-triazin-3-yl]piperidin-4-ol is sourced from PubChem (CID 166547296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).