N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C40H48ClN7O4 — CID 123555518

About N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 123555518) has the molecular formula C40H48ClN7O4 and a molecular weight of 726.32 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• PubChem CID: 123555518
• Molecular Formula: C40H48ClN7O4
• Molecular Weight: 726.32 g/mol
• Exact Mass: 725.35
• IUPAC Name: N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
• SMILES: CC(C)(C)c1cc(NC(=O)CCCC2CCC(Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cc(OCCO)ccc2Cl)n1
• InChI: InChI=1S/C40H48ClN7O4/c1-40(2,3)35-25-37(48(45-35)33-24-28(51-23-22-49)15-17-32(33)41)42-38(50)13-9-10-27-14-18-34(31-12-6-5-11-30(27)31)52-29-16-19-36-43-44-39(47(36)26-29)46-20-7-4-8-21-46/h5-6,11-12,15-17,19,24-27,34,49H,4,7-10,13-14,18,20-23H2,1-3H3,(H,42,50)
• InChIKey: BRZRSUKGPMRQJD-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.32
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 123555518) is N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CC(C)(C)c1cc(NC(=O)CCCC2CCC(Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cc(OCCO)ccc2Cl)n1.

What is the InChIKey of N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?

The InChIKey is BRZRSUKGPMRQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN7O4/c1-40(2,3)35-25-37(48(45-35)33-24-28(51-23-22-49)15-17-32(33)41)42-38(50)13-9-10-27-14-18-34(31-12-6-5-11-30(27)31)52-29-16-19-36-43-44-39(47(36)26-29)46-20-7-4-8-21-46/h5-6,11-12,15-17,19,24-27,34,49H,4,7-10,13-14,18,20-23H2,1-3H3,(H,42,50).

What are the key properties of N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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 726.32 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-[2-chloro-5-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-4-[4-[(3-piperidin-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 123555518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).