methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate

C23H24ClFN4O5 — CID 146462753

IUPACmethyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate
SMILESCOC(=O)C(CCOC[C@@H](O)CCc1ccc2cccnc2n1)NC(=O)c1c(F)cncc1Cl
InChIInChI=1S/C23H24ClFN4O5/c1-33-23(32)19(29-22(31)20-17(24)11-26-12-18(20)25)8-10-34-13-16(30)7-6-15-5-4-14-3-2-9-27-21(14)28-15/h2-5,9,11-12,16,19,30H,6-8,10,13H2,1H3,(H,29,31)/t16-,19?/m0/s1
InChIKeyMBKHSDSNSHGKFK-UCFFOFKASA-N
MW490.92 g/mol
LogP2.49
Rot. Bonds11

About methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate

methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate (PubChem CID 146462753) has the molecular formula C23H24ClFN4O5 and a molecular weight of 490.92 g/mol. Its IUPAC name is methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate
PubChem CID146462753
Molecular FormulaC23H24ClFN4O5
Molecular Weight490.92 g/mol
Exact Mass490.14
IUPAC Namemethyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate
SMILESCOC(=O)C(CCOC[C@@H](O)CCc1ccc2cccnc2n1)NC(=O)c1c(F)cncc1Cl
InChIInChI=1S/C23H24ClFN4O5/c1-33-23(32)19(29-22(31)20-17(24)11-26-12-18(20)25)8-10-34-13-16(30)7-6-15-5-4-14-3-2-9-27-21(14)28-15/h2-5,9,11-12,16,19,30H,6-8,10,13H2,1H3,(H,29,31)/t16-,19?/m0/s1
InChIKeyMBKHSDSNSHGKFK-UCFFOFKASA-N
XLogP2.49
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate?
The IUPAC name of methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate (CID 146462753) is methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate.
What is the SMILES notation for methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate?
The canonical SMILES for methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate is COC(=O)C(CCOC[C@@H](O)CCc1ccc2cccnc2n1)NC(=O)c1c(F)cncc1Cl.
What is the InChIKey of methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate?
The InChIKey is MBKHSDSNSHGKFK-UCFFOFKASA-N. The full InChI is InChI=1S/C23H24ClFN4O5/c1-33-23(32)19(29-22(31)20-17(24)11-26-12-18(20)25)8-10-34-13-16(30)7-6-15-5-4-14-3-2-9-27-21(14)28-15/h2-5,9,11-12,16,19,30H,6-8,10,13H2,1H3,(H,29,31)/t16-,19?/m0/s1.
What are the key properties of methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate?
methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate has a molecular weight of 490.92 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[(2S)-2-hydroxy-4-(1,8-naphthyridin-2-yl)butoxy]butanoate is sourced from PubChem (CID 146462753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).