N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide

C27H19BrFN5O2 — CID 171673581

IUPACN-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2nc(NC(=O)c3cccc4cccnc34)ccc2c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C27H19BrFN5O2/c1-15(17-7-9-22(29)21(28)13-17)32-26(35)19-12-18-8-10-23(33-25(18)31-14-19)34-27(36)20-6-2-4-16-5-3-11-30-24(16)20/h2-15H,1H3,(H,32,35)(H,31,33,34,36)/t15-/m0/s1
InChIKeySIVSUTQTYQGMJZ-HNNXBMFYSA-N
MW544.38 g/mol
LogP5.82
Rot. Bonds5

About N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide

N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide (PubChem CID 171673581) has the molecular formula C27H19BrFN5O2 and a molecular weight of 544.38 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide
PubChem CID171673581
Molecular FormulaC27H19BrFN5O2
Molecular Weight544.38 g/mol
Exact Mass543.07
IUPAC NameN-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc2nc(NC(=O)c3cccc4cccnc34)ccc2c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C27H19BrFN5O2/c1-15(17-7-9-22(29)21(28)13-17)32-26(35)19-12-18-8-10-23(33-25(18)31-14-19)34-27(36)20-6-2-4-16-5-3-11-30-24(16)20/h2-15H,1H3,(H,32,35)(H,31,33,34,36)/t15-/m0/s1
InChIKeySIVSUTQTYQGMJZ-HNNXBMFYSA-N
XLogP5.82
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.38
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

VX-984
CID 72188357
2-amino-8-bromo-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122444992
5-Bromo-N-(4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}quinolin-6-YL)pyridine-3-carboxamide
CID 16021375
4-(2-(5-bromo-2-fluorophenyl)pteridin-4-ylamino)-N-(3-(2-oxopyrrolidin-1-yl)propyl)nicotinamide
CID 11955790
N-(5-fluoropyridin-2-yl)-6-(pyrimidine-5-carbonyl)quinoline-8-carboxamide
CID 118378691
N-(5-fluoro-2-pyridinyl)-6-[fluoro(pyrimidin-5-yl)methyl]quinoline-8-carboxamide
CID 118400860
6-[difluoro(pyrimidin-5-yl)methyl]-N-(5-fluoropyridin-2-yl)quinoline-8-carboxamide
CID 118400862
N-(6-methyl-2-pyridinyl)-6-(pyrimidine-5-carbonyl)quinoline-8-carboxamide
CID 118400864
2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830214
4-[[(1R)-1-[3-[(6-methylpyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46868889
4-[[1-[3-[(4-Bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide
CID 46869032
4-[[1-[3-[(4-Bromobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
CID 46869448

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide (CID 171673581) is N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide is C[C@H](NC(=O)c1cnc2nc(NC(=O)c3cccc4cccnc34)ccc2c1)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide?
The InChIKey is SIVSUTQTYQGMJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H19BrFN5O2/c1-15(17-7-9-22(29)21(28)13-17)32-26(35)19-12-18-8-10-23(33-25(18)31-14-19)34-27(36)20-6-2-4-16-5-3-11-30-24(16)20/h2-15H,1H3,(H,32,35)(H,31,33,34,36)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide?
N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide has a molecular weight of 544.38 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromo-4-fluorophenyl)ethyl]-7-(quinoline-8-carbonylamino)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 171673581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).