2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

C28H31F2N7O2 — CID 134455375

About 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine

2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455375) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
• PubChem CID: 134455375
• Molecular Formula: C28H31F2N7O2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
• SMILES: COc1ccccc1Nc1cc(Nc2ccc(N3CCC4(CCOCC4)CC3)cn2)nc2nc(C(F)F)[nH]c12
• InChI: InChI=1S/C28H31F2N7O2/c1-38-21-5-3-2-4-19(21)32-20-16-23(34-26-24(20)35-27(36-26)25(29)30)33-22-7-6-18(17-31-22)37-12-8-28(9-13-37)10-14-39-15-11-28/h2-7,16-17,25H,8-15H2,1H3,(H3,31,32,33,34,35,36)
• InChIKey: LRZIGWVGNHSFHA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 100.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The IUPAC name of 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455375) is 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine.

What is the SMILES notation for 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The canonical SMILES for 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is COc1ccccc1Nc1cc(Nc2ccc(N3CCC4(CCOCC4)CC3)cn2)nc2nc(C(F)F)[nH]c12.

What is the InChIKey of 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

The InChIKey is LRZIGWVGNHSFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-38-21-5-3-2-4-19(21)32-20-16-23(34-26-24(20)35-27(36-26)25(29)30)33-22-7-6-18(17-31-22)37-12-8-28(9-13-37)10-14-39-15-11-28/h2-7,16-17,25H,8-15H2,1H3,(H3,31,32,33,34,35,36).

What are the key properties of 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine?

2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 535.60 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).