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N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide

C24H27F2N5O2 — CID 71735421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
SMILESCC(=O)Nc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3F)cc2cn1
InChIInChI=1S/C24H27F2N5O2/c1-13-16(8-15-12-28-22(30-14(2)32)11-20(15)29-13)17-9-21(19(26)10-18(17)25)31-23(33)27-7-6-24(3,4)5/h8-12H,6-7H2,1-5H3,(H2,27,31,33)(H,28,30,32)
InChIKeyXFJWIBMKRDNVOL-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.40
Rot. Bonds5

About N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide

N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide (PubChem CID 71735421) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
PubChem CID71735421
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC NameN-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide
SMILESCC(=O)Nc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3F)cc2cn1
InChIInChI=1S/C24H27F2N5O2/c1-13-16(8-15-12-28-22(30-14(2)32)11-20(15)29-13)17-9-21(19(26)10-18(17)25)31-23(33)27-7-6-24(3,4)5/h8-12H,6-7H2,1-5H3,(H2,27,31,33)(H,28,30,32)
InChIKeyXFJWIBMKRDNVOL-UHFFFAOYSA-N
XLogP5.40
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide?
The IUPAC name of N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide (CID 71735421) is N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide.
What is the SMILES notation for N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide?
The canonical SMILES for N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide is CC(=O)Nc1cc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3F)cc2cn1.
What is the InChIKey of N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide?
The InChIKey is XFJWIBMKRDNVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-13-16(8-15-12-28-22(30-14(2)32)11-20(15)29-13)17-9-21(19(26)10-18(17)25)31-23(33)27-7-6-24(3,4)5/h8-12H,6-7H2,1-5H3,(H2,27,31,33)(H,28,30,32).
What are the key properties of N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide?
N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide has a molecular weight of 455.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3,3-dimethylbutylcarbamoylamino)-2,4-difluorophenyl]-2-methyl-1,6-naphthyridin-7-yl]acetamide is sourced from PubChem (CID 71735421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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