8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C30H28F4N6O2 — CID 146465951

IUPAC8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H28F4N6O2/c1-18-15-40(29(19-4-7-21(31)8-5-19)24-10-6-20(14-36-24)30(32,33)34)23(17-42-3)16-39(18)26-12-27(41)38(2)25-11-9-22(13-35)37-28(25)26/h4-12,14,18,23,29H,15-17H2,1-3H3/t18-,23-,29?/m0/s1
InChIKeyDHNSKBISWNRHCV-RRGYIBETSA-N
MW580.59 g/mol
LogP4.67
Rot. Bonds6

About 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146465951) has the molecular formula C30H28F4N6O2 and a molecular weight of 580.59 g/mol. Its IUPAC name is 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146465951
Molecular FormulaC30H28F4N6O2
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC Name8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCOC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C30H28F4N6O2/c1-18-15-40(29(19-4-7-21(31)8-5-19)24-10-6-20(14-36-24)30(32,33)34)23(17-42-3)16-39(18)26-12-27(41)38(2)25-11-9-22(13-35)37-28(25)26/h4-12,14,18,23,29H,15-17H2,1-3H3/t18-,23-,29?/m0/s1
InChIKeyDHNSKBISWNRHCV-RRGYIBETSA-N
XLogP4.67
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146465951) is 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is COC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is DHNSKBISWNRHCV-RRGYIBETSA-N. The full InChI is InChI=1S/C30H28F4N6O2/c1-18-15-40(29(19-4-7-21(31)8-5-19)24-10-6-20(14-36-24)30(32,33)34)23(17-42-3)16-39(18)26-12-27(41)38(2)25-11-9-22(13-35)37-28(25)26/h4-12,14,18,23,29H,15-17H2,1-3H3/t18-,23-,29?/m0/s1.
What are the key properties of 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 580.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146465951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).