1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine

C26H23ClN8O3 — CID 138508765

About 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine

1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 138508765) has the molecular formula C26H23ClN8O3 and a molecular weight of 530.98 g/mol. Its IUPAC name is 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 138508765
• Molecular Formula: C26H23ClN8O3
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(N)n(-c2ccc(-c3ccc(-c4nc5nc(OC6CO[C@@H]7CCO[C@H]67)[nH]c5cc4Cl)cc3)cc2)n1
• InChI: InChI=1S/C26H23ClN8O3/c27-17-11-18-23(32-26(30-18)38-20-12-37-19-9-10-36-22(19)20)31-21(17)15-3-1-13(2-4-15)14-5-7-16(8-6-14)35-25(29)33-24(28)34-35/h1-8,11,19-20,22H,9-10,12H2,(H,30,31,32)(H4,28,29,33,34)/t19-,20?,22+/m1/s1
• InChIKey: BWGQSLMXMDQUKW-OBIJOXKXSA-N
• XLogP: 3.63
• TPSA: 152.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine (CID 138508765) is 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc(-c3ccc(-c4nc5nc(OC6CO[C@@H]7CCO[C@H]67)[nH]c5cc4Cl)cc3)cc2)n1.

What is the InChIKey of 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is BWGQSLMXMDQUKW-OBIJOXKXSA-N. The full InChI is InChI=1S/C26H23ClN8O3/c27-17-11-18-23(32-26(30-18)38-20-12-37-19-9-10-36-22(19)20)31-21(17)15-3-1-13(2-4-15)14-5-7-16(8-6-14)35-25(29)33-24(28)34-35/h1-8,11,19-20,22H,9-10,12H2,(H,30,31,32)(H4,28,29,33,34)/t19-,20?,22+/m1/s1.

What are the key properties of 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine?

1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 530.98 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 138508765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).