N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C41H50FN7O3 — CID 134172610

About N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 134172610) has the molecular formula C41H50FN7O3 and a molecular weight of 707.90 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• PubChem CID: 134172610
• Molecular Formula: C41H50FN7O3
• Molecular Weight: 707.90 g/mol
• Exact Mass: 707.40
• IUPAC Name: N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• SMILES: C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)c(CCO)c4)c4ccccc43)cn12
• InChI: InChI=1S/C41H50FN7O3/c1-27-10-7-8-22-47(27)40-45-44-37-20-17-31(26-48(37)40)52-35-19-15-28(32-12-5-6-13-33(32)35)11-9-14-39(51)43-38-25-36(41(2,3)4)46-49(38)30-16-18-34(42)29(24-30)21-23-50/h5-6,12-13,16-18,20,24-28,35,50H,7-11,14-15,19,21-23H2,1-4H3,(H,43,51)/t27-,28-,35+/m0/s1
• InChIKey: LERYCIWBGPCAPS-KGTVSZMUSA-N
• XLogP: 8.07
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.90
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The IUPAC name of N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 134172610) is N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

What is the SMILES notation for N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The canonical SMILES for N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](CCCC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)c(CCO)c4)c4ccccc43)cn12.

What is the InChIKey of N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The InChIKey is LERYCIWBGPCAPS-KGTVSZMUSA-N. The full InChI is InChI=1S/C41H50FN7O3/c1-27-10-7-8-22-47(27)40-45-44-37-20-17-31(26-48(37)40)52-35-19-15-28(32-12-5-6-13-33(32)35)11-9-14-39(51)43-38-25-36(41(2,3)4)46-49(38)30-16-18-34(42)29(24-30)21-23-50/h5-6,12-13,16-18,20,24-28,35,50H,7-11,14-15,19,21-23H2,1-4H3,(H,43,51)/t27-,28-,35+/m0/s1.

What are the key properties of N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 707.90 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-[4-fluoro-3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-4-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 134172610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).