7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C25H22F5N5O5 — CID 122195937

IUPAC7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F5N5O5/c26-17-6-20(17)35-9-16(24(37)38)21(36)15-5-18(27)23(32-22(15)35)34-8-13(7-31)19(10-34)33-39-11-12-1-3-14(4-2-12)40-25(28,29)30/h1-5,9,13,17,20H,6-8,10-11,31H2,(H,37,38)/b33-19+/t13?,17-,20+/m0/s1
InChIKeySFDOQUTVYARQAN-WARCGIHTSA-N
MW567.47 g/mol
LogP3.38
Rot. Bonds8

About 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 122195937) has the molecular formula C25H22F5N5O5 and a molecular weight of 567.47 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID122195937
Molecular FormulaC25H22F5N5O5
Molecular Weight567.47 g/mol
Exact Mass567.15
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F5N5O5/c26-17-6-20(17)35-9-16(24(37)38)21(36)15-5-18(27)23(32-22(15)35)34-8-13(7-31)19(10-34)33-39-11-12-1-3-14(4-2-12)40-25(28,29)30/h1-5,9,13,17,20H,6-8,10-11,31H2,(H,37,38)/b33-19+/t13?,17-,20+/m0/s1
InChIKeySFDOQUTVYARQAN-WARCGIHTSA-N
XLogP3.38
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 122195937) is 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is SFDOQUTVYARQAN-WARCGIHTSA-N. The full InChI is InChI=1S/C25H22F5N5O5/c26-17-6-20(17)35-9-16(24(37)38)21(36)15-5-18(27)23(32-22(15)35)34-8-13(7-31)19(10-34)33-39-11-12-1-3-14(4-2-12)40-25(28,29)30/h1-5,9,13,17,20H,6-8,10-11,31H2,(H,37,38)/b33-19+/t13?,17-,20+/m0/s1.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 567.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 122195937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).