methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C27H26N8O4 — CID 139468876

IUPACmethyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2cc(C)c(-c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5cnn(C)c5)ncc4c(N)n3)cn2)=N1
InChIInChI=1S/C27H26N8O4/c1-13-4-21(26-33-22(12-39-26)27(37)38-3)29-9-18(13)20-5-14-6-23(30-10-19(14)24(28)32-20)34-25(36)17-7-16(17)15-8-31-35(2)11-15/h4-6,8-11,16-17,22H,7,12H2,1-3H3,(H2,28,32)(H,30,34,36)/t16-,17+,22+/m1/s1
InChIKeyYOAKNOSPLADDOI-JLHGSKIFSA-N
MW526.56 g/mol
LogP2.38
Rot. Bonds6

About methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 139468876) has the molecular formula C27H26N8O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID139468876
Molecular FormulaC27H26N8O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Namemethyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2cc(C)c(-c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5cnn(C)c5)ncc4c(N)n3)cn2)=N1
InChIInChI=1S/C27H26N8O4/c1-13-4-21(26-33-22(12-39-26)27(37)38-3)29-9-18(13)20-5-14-6-23(30-10-19(14)24(28)32-20)34-25(36)17-7-16(17)15-8-31-35(2)11-15/h4-6,8-11,16-17,22H,7,12H2,1-3H3,(H2,28,32)(H,30,34,36)/t16-,17+,22+/m1/s1
InChIKeyYOAKNOSPLADDOI-JLHGSKIFSA-N
XLogP2.38
TPSA159.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 139468876) is methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2cc(C)c(-c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5cnn(C)c5)ncc4c(N)n3)cn2)=N1.
What is the InChIKey of methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is YOAKNOSPLADDOI-JLHGSKIFSA-N. The full InChI is InChI=1S/C27H26N8O4/c1-13-4-21(26-33-22(12-39-26)27(37)38-3)29-9-18(13)20-5-14-6-23(30-10-19(14)24(28)32-20)34-25(36)17-7-16(17)15-8-31-35(2)11-15/h4-6,8-11,16-17,22H,7,12H2,1-3H3,(H2,28,32)(H,30,34,36)/t16-,17+,22+/m1/s1.
What are the key properties of methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 526.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[5-[1-amino-6-[[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-2,7-naphthyridin-3-yl]-4-methyl-2-pyridinyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139468876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).