N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide

C28H36FN9O4 — CID 163284741

IUPACN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide
SMILESCOCc1nc(C(=O)NCc2c(-n3cc(C)nn3)ccc(OC)c2F)cn1Cc1cc2n(n1)C(C(C)(C)O)CN(C)C2
InChIInChI=1S/C28H36FN9O4/c1-17-11-37(34-32-17)22-7-8-23(42-6)26(29)20(22)10-30-27(39)21-14-36(25(31-21)16-41-5)12-18-9-19-13-35(4)15-24(28(2,3)40)38(19)33-18/h7-9,11,14,24,40H,10,12-13,15-16H2,1-6H3,(H,30,39)
InChIKeySZPUQNCBOUHTJV-UHFFFAOYSA-N
MW581.65 g/mol
LogP2.00
Rot. Bonds10

About N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide (PubChem CID 163284741) has the molecular formula C28H36FN9O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide
PubChem CID163284741
Molecular FormulaC28H36FN9O4
Molecular Weight581.65 g/mol
Exact Mass581.29
IUPAC NameN-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide
SMILESCOCc1nc(C(=O)NCc2c(-n3cc(C)nn3)ccc(OC)c2F)cn1Cc1cc2n(n1)C(C(C)(C)O)CN(C)C2
InChIInChI=1S/C28H36FN9O4/c1-17-11-37(34-32-17)22-7-8-23(42-6)26(29)20(22)10-30-27(39)21-14-36(25(31-21)16-41-5)12-18-9-19-13-35(4)15-24(28(2,3)40)38(19)33-18/h7-9,11,14,24,40H,10,12-13,15-16H2,1-6H3,(H,30,39)
InChIKeySZPUQNCBOUHTJV-UHFFFAOYSA-N
XLogP2.00
TPSA137.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

5-N-[2-[3-(fluoromethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 53468453
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-(3-methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 53468648
5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381454
4-N-[2-(2-fluoroethoxy)ethyl]-5-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 87381553
5-N-[2-[3-(3-fluoropropoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N-(2-methoxyethyl)-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414844
4-N-(2-methoxyethyl)-5-N-[2-(3-methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 67388224
US11180484, Reference Example K
CID 132203422
US11180484, Example 86
CID 139301811
N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 139301849
US11180484, Example 87
CID 139301856
US11180484, Example 83
CID 139301859
1-((6-cyclopropyl-8-(hydroxy(oxetan-3-yl)methyl)imidazo[1,2-a]pyridin-2-yl)methyl)-N-(2-fluoro-3-methoxy-6-(1H-tetrazol-1-yl)benzyl)-1H-1,2,3-triazole-4-carboxamide
CID 156151862

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide (CID 163284741) is N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide is COCc1nc(C(=O)NCc2c(-n3cc(C)nn3)ccc(OC)c2F)cn1Cc1cc2n(n1)C(C(C)(C)O)CN(C)C2.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide?
The InChIKey is SZPUQNCBOUHTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN9O4/c1-17-11-37(34-32-17)22-7-8-23(42-6)26(29)20(22)10-30-27(39)21-14-36(25(31-21)16-41-5)12-18-9-19-13-35(4)15-24(28(2,3)40)38(19)33-18/h7-9,11,14,24,40H,10,12-13,15-16H2,1-6H3,(H,30,39).
What are the key properties of N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[[7-(2-hydroxypropan-2-yl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]-2-(methoxymethyl)imidazole-4-carboxamide is sourced from PubChem (CID 163284741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).