8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C30H35F2N5O3 — CID 164539624

IUPAC8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCc1ccc(N(CC2CCOC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F
InChIInChI=1S/C30H35F2N5O3/c1-19-4-6-24(14-27(19)40-30(31)32)37(17-20-12-13-39-18-20)23-9-7-22(8-10-23)35(2)26-15-28(38)36(3)25-11-5-21(16-33)34-29(25)26/h4-6,11,14-15,20,22-23,30H,7-10,12-13,17-18H2,1-3H3
InChIKeyADZHOYPUXHFHCI-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.01
Rot. Bonds8

About 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 164539624) has the molecular formula C30H35F2N5O3 and a molecular weight of 551.64 g/mol. Its IUPAC name is 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID164539624
Molecular FormulaC30H35F2N5O3
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC Name8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCc1ccc(N(CC2CCOC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F
InChIInChI=1S/C30H35F2N5O3/c1-19-4-6-24(14-27(19)40-30(31)32)37(17-20-12-13-39-18-20)23-9-7-22(8-10-23)35(2)26-15-28(38)36(3)25-11-5-21(16-33)34-29(25)26/h4-6,11,14-15,20,22-23,30H,7-10,12-13,17-18H2,1-3H3
InChIKeyADZHOYPUXHFHCI-UHFFFAOYSA-N
XLogP5.01
TPSA83.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 164539624) is 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is Cc1ccc(N(CC2CCOC2)C2CCC(N(C)c3cc(=O)n(C)c4ccc(C#N)nc34)CC2)cc1OC(F)F.
What is the InChIKey of 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is ADZHOYPUXHFHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O3/c1-19-4-6-24(14-27(19)40-30(31)32)37(17-20-12-13-39-18-20)23-9-7-22(8-10-23)35(2)26-15-28(38)36(3)25-11-5-21(16-33)34-29(25)26/h4-6,11,14-15,20,22-23,30H,7-10,12-13,17-18H2,1-3H3.
What are the key properties of 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 551.64 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[3-(difluoromethoxy)-4-methyl-N-(oxolan-3-ylmethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 164539624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).