N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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

C34H32Cl2F2N8O4 — CID 118522386

IUPACN-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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
SMILESO=C(Nc1cn(CC(=O)N2C[C@H]3CN(CCOCc4ccc(Cl)cc4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C34H32Cl2F2N8O4/c35-24-4-2-21(3-5-24)20-49-11-10-43-14-22-16-44(17-23(22)15-43)30(47)19-45-18-28(41-33(48)27-13-40-46-9-1-8-39-32(27)46)31(42-45)26-12-25(36)6-7-29(26)50-34(37)38/h1-9,12-13,18,22-23,34H,10-11,14-17,19-20H2,(H,41,48)/t22-,23+
InChIKeyZBHMVPFTMMEEQY-ZRZAMGCNSA-N
MW725.58 g/mol
LogP5.36
Rot. Bonds12

About N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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 118522386) has the molecular formula C34H32Cl2F2N8O4 and a molecular weight of 725.58 g/mol. Its IUPAC name is N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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 CID118522386
Molecular FormulaC34H32Cl2F2N8O4
Molecular Weight725.58 g/mol
Exact Mass724.19
IUPAC NameN-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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
SMILESO=C(Nc1cn(CC(=O)N2C[C@H]3CN(CCOCc4ccc(Cl)cc4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C34H32Cl2F2N8O4/c35-24-4-2-21(3-5-24)20-49-11-10-43-14-22-16-44(17-23(22)15-43)30(47)19-45-18-28(41-33(48)27-13-40-46-9-1-8-39-32(27)46)31(42-45)26-12-25(36)6-7-29(26)50-34(37)38/h1-9,12-13,18,22-23,34H,10-11,14-17,19-20H2,(H,41,48)/t22-,23+
InChIKeyZBHMVPFTMMEEQY-ZRZAMGCNSA-N
XLogP5.36
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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 118522386) is N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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 O=C(Nc1cn(CC(=O)N2C[C@H]3CN(CCOCc4ccc(Cl)cc4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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 ZBHMVPFTMMEEQY-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H32Cl2F2N8O4/c35-24-4-2-21(3-5-24)20-49-11-10-43-14-22-16-44(17-23(22)15-43)30(47)19-45-18-28(41-33(48)27-13-40-46-9-1-8-39-32(27)46)31(42-45)26-12-25(36)6-7-29(26)50-34(37)38/h1-9,12-13,18,22-23,34H,10-11,14-17,19-20H2,(H,41,48)/t22-,23+.
What are the key properties of N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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 725.58 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3aS,6aR)-2-[2-[(4-chlorophenyl)methoxy]ethyl]-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 118522386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).