8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C26H29F2N5O2 — CID 146466487

IUPAC8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(OC(F)F)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C26H29F2N5O2/c1-5-20-15-32(17(3)18-6-9-21(10-7-18)35-26(27)28)16(2)14-33(20)23-12-24(34)31(4)22-11-8-19(13-29)30-25(22)23/h6-12,16-17,20,26H,5,14-15H2,1-4H3/t16-,17?,20+/m1/s1
InChIKeyUQKFHHZGJBEGMM-ZYLKAMJESA-N
MW481.55 g/mol
LogP4.46
Rot. Bonds6

About 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466487) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466487
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(OC(F)F)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C26H29F2N5O2/c1-5-20-15-32(17(3)18-6-9-21(10-7-18)35-26(27)28)16(2)14-33(20)23-12-24(34)31(4)22-11-8-19(13-29)30-25(22)23/h6-12,16-17,20,26H,5,14-15H2,1-4H3/t16-,17?,20+/m1/s1
InChIKeyUQKFHHZGJBEGMM-ZYLKAMJESA-N
XLogP4.46
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466487) is 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@H]1CN(C(C)c2ccc(OC(F)F)cc2)[C@H](C)CN1c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is UQKFHHZGJBEGMM-ZYLKAMJESA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-5-20-15-32(17(3)18-6-9-21(10-7-18)35-26(27)28)16(2)14-33(20)23-12-24(34)31(4)22-11-8-19(13-29)30-25(22)23/h6-12,16-17,20,26H,5,14-15H2,1-4H3/t16-,17?,20+/m1/s1.
What are the key properties of 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 481.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-ethyl-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).