2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one

C27H25ClN6O4 — CID 121458823

About 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one

2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 121458823) has the molecular formula C27H25ClN6O4 and a molecular weight of 532.99 g/mol. Its IUPAC name is 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 121458823
• Molecular Formula: C27H25ClN6O4
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one
• SMILES: C[C@H]1C[C@@H](Oc2nc3nc(-c4ccc(-c5ccc(-n6cnc(=O)[nH]6)cc5)cc4)c(Cl)cc3[nH]2)CO[C@@H]1CO
• InChI: InChI=1S/C27H25ClN6O4/c1-15-10-20(13-37-23(15)12-35)38-27-30-22-11-21(28)24(31-25(22)32-27)18-4-2-16(3-5-18)17-6-8-19(9-7-17)34-14-29-26(36)33-34/h2-9,11,14-15,20,23,35H,10,12-13H2,1H3,(H,33,36)(H,30,31,32)/t15-,20+,23+/m0/s1
• InChIKey: ARNLGEUHRYVOCP-UYGSHGSRSA-N
• XLogP: 3.98
• TPSA: 130.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one (CID 121458823) is 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one is C[C@H]1C[C@@H](Oc2nc3nc(-c4ccc(-c5ccc(-n6cnc(=O)[nH]6)cc5)cc4)c(Cl)cc3[nH]2)CO[C@@H]1CO.

What is the InChIKey of 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?

The InChIKey is ARNLGEUHRYVOCP-UYGSHGSRSA-N. The full InChI is InChI=1S/C27H25ClN6O4/c1-15-10-20(13-37-23(15)12-35)38-27-30-22-11-21(28)24(31-25(22)32-27)18-4-2-16(3-5-18)17-6-8-19(9-7-17)34-14-29-26(36)33-34/h2-9,11,14-15,20,23,35H,10,12-13H2,1H3,(H,33,36)(H,30,31,32)/t15-,20+,23+/m0/s1.

What are the key properties of 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?

2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 532.99 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 121458823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).