5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide

C31H34FN7O5 — CID 135226358

IUPAC5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3C[C@@H](CCOC)O[C@H]3c3ccnc(F)c3)c2C)cnc1OC
InChIInChI=1S/C31H34FN7O5/c1-18-26(20-14-23(29(40)33-2)30(43-4)35-17-20)38-39(21-8-6-5-7-9-21)28(18)37-31(41)36-24-16-22(11-13-42-3)44-27(24)19-10-12-34-25(32)15-19/h5-10,12,14-15,17,22,24,27H,11,13,16H2,1-4H3,(H,33,40)(H2,36,37,41)/t22-,24-,27+/m1/s1
InChIKeyWGUVLUIMICJQKE-GYZWWNDVSA-N
MW603.66 g/mol
LogP4.20
Rot. Bonds10

About 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide

5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 135226358) has the molecular formula C31H34FN7O5 and a molecular weight of 603.66 g/mol. Its IUPAC name is 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide
PubChem CID135226358
Molecular FormulaC31H34FN7O5
Molecular Weight603.66 g/mol
Exact Mass603.26
IUPAC Name5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3C[C@@H](CCOC)O[C@H]3c3ccnc(F)c3)c2C)cnc1OC
InChIInChI=1S/C31H34FN7O5/c1-18-26(20-14-23(29(40)33-2)30(43-4)35-17-20)38-39(21-8-6-5-7-9-21)28(18)37-31(41)36-24-16-22(11-13-42-3)44-27(24)19-10-12-34-25(32)15-19/h5-10,12,14-15,17,22,24,27H,11,13,16H2,1-4H3,(H,33,40)(H2,36,37,41)/t22-,24-,27+/m1/s1
InChIKeyWGUVLUIMICJQKE-GYZWWNDVSA-N
XLogP4.20
TPSA141.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide (CID 135226358) is 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide is CNC(=O)c1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@@H]3C[C@@H](CCOC)O[C@H]3c3ccnc(F)c3)c2C)cnc1OC.
What is the InChIKey of 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide?
The InChIKey is WGUVLUIMICJQKE-GYZWWNDVSA-N. The full InChI is InChI=1S/C31H34FN7O5/c1-18-26(20-14-23(29(40)33-2)30(43-4)35-17-20)38-39(21-8-6-5-7-9-21)28(18)37-31(41)36-24-16-22(11-13-42-3)44-27(24)19-10-12-34-25(32)15-19/h5-10,12,14-15,17,22,24,27H,11,13,16H2,1-4H3,(H,33,40)(H2,36,37,41)/t22-,24-,27+/m1/s1.
What are the key properties of 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide?
5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 603.66 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 135226358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).