N-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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

C34H39ClF2N10O4 — CID 118522934

IUPACN-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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
SMILESCN(C)C(=O)N1CCC(CN2C[C@@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@@H]3C2)CC1
InChIInChI=1S/C34H39ClF2N10O4/c1-42(2)34(50)44-10-6-21(7-11-44)14-43-15-22-17-45(18-23(22)16-43)29(48)20-46-19-27(40-32(49)26-13-39-47-9-3-8-38-31(26)47)30(41-46)25-12-24(35)4-5-28(25)51-33(36)37/h3-5,8-9,12-13,19,21-23,33H,6-7,10-11,14-18,20H2,1-2H3,(H,40,49)/t22-,23+
InChIKeyBBKSWQZPMJTYQS-ZRZAMGCNSA-N
MW725.20 g/mol
LogP3.88
Rot. Bonds9

About N-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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 118522934) has the molecular formula C34H39ClF2N10O4 and a molecular weight of 725.20 g/mol. Its IUPAC name is N-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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 CID118522934
Molecular FormulaC34H39ClF2N10O4
Molecular Weight725.20 g/mol
Exact Mass724.28
IUPAC NameN-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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
SMILESCN(C)C(=O)N1CCC(CN2C[C@@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@@H]3C2)CC1
InChIInChI=1S/C34H39ClF2N10O4/c1-42(2)34(50)44-10-6-21(7-11-44)14-43-15-22-17-45(18-23(22)16-43)29(48)20-46-19-27(40-32(49)26-13-39-47-9-3-8-38-31(26)47)30(41-46)25-12-24(35)4-5-28(25)51-33(36)37/h3-5,8-9,12-13,19,21-23,33H,6-7,10-11,14-18,20H2,1-2H3,(H,40,49)/t22-,23+
InChIKeyBBKSWQZPMJTYQS-ZRZAMGCNSA-N
XLogP3.88
TPSA133.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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 118522934) is N-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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 CN(C)C(=O)N1CCC(CN2C[C@@H]3CN(C(=O)Cn4cc(NC(=O)c5cnn6cccnc56)c(-c5cc(Cl)ccc5OC(F)F)n4)C[C@@H]3C2)CC1.
What is the InChIKey of N-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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 BBKSWQZPMJTYQS-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H39ClF2N10O4/c1-42(2)34(50)44-10-6-21(7-11-44)14-43-15-22-17-45(18-23(22)16-43)29(48)20-46-19-27(40-32(49)26-13-39-47-9-3-8-38-31(26)47)30(41-46)25-12-24(35)4-5-28(25)51-33(36)37/h3-5,8-9,12-13,19,21-23,33H,6-7,10-11,14-18,20H2,1-2H3,(H,40,49)/t22-,23+.
What are the key properties of N-[1-[2-[(3aS,6aR)-2-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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 725.20 g/mol, XLogP of 3.88, 9 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-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-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 118522934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).