N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H31ClF2N8O4 — CID 118522349

IUPACN-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1C[C@@H]2[C@H](C1)[C@H](CO)N(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)[C@@H]2c1ccccc1
InChIInChI=1S/C33H31ClF2N8O4/c1-41-14-23-24(15-41)30(19-6-3-2-4-7-19)44(26(23)18-45)28(46)17-42-16-25(39-32(47)22-13-38-43-11-5-10-37-31(22)43)29(40-42)21-12-20(34)8-9-27(21)48-33(35)36/h2-13,16,23-24,26,30,33,45H,14-15,17-18H2,1H3,(H,39,47)/t23-,24+,26-,30+/m0/s1
InChIKeyOWJCBVUUEPNVLU-OYILCWTOSA-N
MW677.11 g/mol
LogP4.22
Rot. Bonds9

About N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522349) has the molecular formula C33H31ClF2N8O4 and a molecular weight of 677.11 g/mol. Its IUPAC name is N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522349
Molecular FormulaC33H31ClF2N8O4
Molecular Weight677.11 g/mol
Exact Mass676.21
IUPAC NameN-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1C[C@@H]2[C@H](C1)[C@H](CO)N(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)[C@@H]2c1ccccc1
InChIInChI=1S/C33H31ClF2N8O4/c1-41-14-23-24(15-41)30(19-6-3-2-4-7-19)44(26(23)18-45)28(46)17-42-16-25(39-32(47)22-13-38-43-11-5-10-37-31(22)43)29(40-42)21-12-20(34)8-9-27(21)48-33(35)36/h2-13,16,23-24,26,30,33,45H,14-15,17-18H2,1H3,(H,39,47)/t23-,24+,26-,30+/m0/s1
InChIKeyOWJCBVUUEPNVLU-OYILCWTOSA-N
XLogP4.22
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.11
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522349) is N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1C[C@@H]2[C@H](C1)[C@H](CO)N(C(=O)Cn1cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n1)[C@@H]2c1ccccc1.
What is the InChIKey of N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OWJCBVUUEPNVLU-OYILCWTOSA-N. The full InChI is InChI=1S/C33H31ClF2N8O4/c1-41-14-23-24(15-41)30(19-6-3-2-4-7-19)44(26(23)18-45)28(46)17-42-16-25(39-32(47)22-13-38-43-11-5-10-37-31(22)43)29(40-42)21-12-20(34)8-9-27(21)48-33(35)36/h2-13,16,23-24,26,30,33,45H,14-15,17-18H2,1H3,(H,39,47)/t23-,24+,26-,30+/m0/s1.
What are the key properties of N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 677.11 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).