N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C25H27F3N8O3S — CID 146320372

IUPACN-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(NCCSC(F)(F)F)c(C#N)cn2)CCC3)C(=O)C1
InChIInChI=1S/C25H27F3N8O3S/c1-34-6-7-35(22(38)14-34)13-17-9-16-3-2-5-36(23(16)32-20(17)15-37)24(39)33-21-10-19(18(11-29)12-31-21)30-4-8-40-25(26,27)28/h9-10,12,15H,2-8,13-14H2,1H3,(H2,30,31,33,39)
InChIKeyWXBQTFNECBKFHL-UHFFFAOYSA-N
MW576.61 g/mol
LogP3.08
Rot. Bonds8

About N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 146320372) has the molecular formula C25H27F3N8O3S and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID146320372
Molecular FormulaC25H27F3N8O3S
Molecular Weight576.61 g/mol
Exact Mass576.19
IUPAC NameN-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(NCCSC(F)(F)F)c(C#N)cn2)CCC3)C(=O)C1
InChIInChI=1S/C25H27F3N8O3S/c1-34-6-7-35(22(38)14-34)13-17-9-16-3-2-5-36(23(16)32-20(17)15-37)24(39)33-21-10-19(18(11-29)12-31-21)30-4-8-40-25(26,27)28/h9-10,12,15H,2-8,13-14H2,1H3,(H2,30,31,33,39)
InChIKeyWXBQTFNECBKFHL-UHFFFAOYSA-N
XLogP3.08
TPSA134.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 146320372) is N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is CN1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(NCCSC(F)(F)F)c(C#N)cn2)CCC3)C(=O)C1.
What is the InChIKey of N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is WXBQTFNECBKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3S/c1-34-6-7-35(22(38)14-34)13-17-9-16-3-2-5-36(23(16)32-20(17)15-37)24(39)33-21-10-19(18(11-29)12-31-21)30-4-8-40-25(26,27)28/h9-10,12,15H,2-8,13-14H2,1H3,(H2,30,31,33,39).
What are the key properties of N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 576.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-[2-(trifluoromethylsulfanyl)ethylamino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 146320372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).