2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide

C55H53Cl2F2N13O7 — CID 146270291

IUPAC2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4ccnn4CCc4cc(F)cc(CN5C(=O)c6cc(-c7cc(Nc8ccnn8C)ncc7Cl)cn6C[C@@H]5COC)c4C(=O)N(C)OC)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C=O
InChIInChI=1S/C55H53Cl2F2N13O7/c1-66-50(8-11-62-66)64-48-19-42(44(56)21-60-48)35-18-47-54(75)71(41(31-78-4)28-69(47)23-35)26-37-16-39(59)14-32(52(37)55(76)67(2)79-5)10-13-72-51(9-12-63-72)65-49-20-43(45(57)22-61-49)36-17-46-53(74)70(40(30-77-3)27-68(46)24-36)25-34-15-38(58)7-6-33(34)29-73/h6-9,11-12,14-24,29,40-41H,10,13,25-28,30-31H2,1-5H3,(H,60,64)(H,61,65)/t40-,41-/m1/s1
InChIKeyPKYDSPZANPDWKJ-GYOJGHLZSA-N
MW1117.01 g/mol
LogP8.45
Rot. Bonds20

About 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide

2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide (PubChem CID 146270291) has the molecular formula C55H53Cl2F2N13O7 and a molecular weight of 1117.01 g/mol. Its IUPAC name is 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide
PubChem CID146270291
Molecular FormulaC55H53Cl2F2N13O7
Molecular Weight1117.01 g/mol
Exact Mass1115.35
IUPAC Name2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4ccnn4CCc4cc(F)cc(CN5C(=O)c6cc(-c7cc(Nc8ccnn8C)ncc7Cl)cn6C[C@@H]5COC)c4C(=O)N(C)OC)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C=O
InChIInChI=1S/C55H53Cl2F2N13O7/c1-66-50(8-11-62-66)64-48-19-42(44(56)21-60-48)35-18-47-54(75)71(41(31-78-4)28-69(47)23-35)26-37-16-39(59)14-32(52(37)55(76)67(2)79-5)10-13-72-51(9-12-63-72)65-49-20-43(45(57)22-61-49)36-17-46-53(74)70(40(30-77-3)27-68(46)24-36)25-34-15-38(58)7-6-33(34)29-73/h6-9,11-12,14-24,29,40-41H,10,13,25-28,30-31H2,1-5H3,(H,60,64)(H,61,65)/t40-,41-/m1/s1
InChIKeyPKYDSPZANPDWKJ-GYOJGHLZSA-N
XLogP8.45
TPSA201.03 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.01
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide?
The IUPAC name of 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide (CID 146270291) is 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide.
What is the SMILES notation for 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide?
The canonical SMILES for 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide is COC[C@H]1Cn2cc(-c3cc(Nc4ccnn4CCc4cc(F)cc(CN5C(=O)c6cc(-c7cc(Nc8ccnn8C)ncc7Cl)cn6C[C@@H]5COC)c4C(=O)N(C)OC)ncc3Cl)cc2C(=O)N1Cc1cc(F)ccc1C=O.
What is the InChIKey of 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide?
The InChIKey is PKYDSPZANPDWKJ-GYOJGHLZSA-N. The full InChI is InChI=1S/C55H53Cl2F2N13O7/c1-66-50(8-11-62-66)64-48-19-42(44(56)21-60-48)35-18-47-54(75)71(41(31-78-4)28-69(47)23-35)26-37-16-39(59)14-32(52(37)55(76)67(2)79-5)10-13-72-51(9-12-63-72)65-49-20-43(45(57)22-61-49)36-17-46-53(74)70(40(30-77-3)27-68(46)24-36)25-34-15-38(58)7-6-33(34)29-73/h6-9,11-12,14-24,29,40-41H,10,13,25-28,30-31H2,1-5H3,(H,60,64)(H,61,65)/t40-,41-/m1/s1.
What are the key properties of 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide?
2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide has a molecular weight of 1117.01 g/mol, XLogP of 8.45, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[5-chloro-4-[(3R)-2-[(5-fluoro-2-formylphenyl)methyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-2-pyridinyl]amino]pyrazol-1-yl]ethyl]-6-[[(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluoro-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 146270291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).