N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H29ClF2N8O3 — CID 118522341

IUPACN-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@]2(c2ccccc2)C1
InChIInChI=1S/C32H29ClF2N8O3/c1-40-14-21-15-41(19-32(21,18-40)20-6-3-2-4-7-20)27(44)17-42-16-25(38-30(45)24-13-37-43-11-5-10-36-29(24)43)28(39-42)23-12-22(33)8-9-26(23)46-31(34)35/h2-13,16,21,31H,14-15,17-19H2,1H3,(H,38,45)/t21-,32+/m1/s1
InChIKeyKCUIVGZJJQBSCF-KTBRYMIGSA-N
MW647.09 g/mol
LogP4.44
Rot. Bonds8

About N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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 118522341) has the molecular formula C32H29ClF2N8O3 and a molecular weight of 647.09 g/mol. Its IUPAC name is N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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 CID118522341
Molecular FormulaC32H29ClF2N8O3
Molecular Weight647.09 g/mol
Exact Mass646.20
IUPAC NameN-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@]2(c2ccccc2)C1
InChIInChI=1S/C32H29ClF2N8O3/c1-40-14-21-15-41(19-32(21,18-40)20-6-3-2-4-7-20)27(44)17-42-16-25(38-30(45)24-13-37-43-11-5-10-36-29(24)43)28(39-42)23-12-22(33)8-9-26(23)46-31(34)35/h2-13,16,21,31H,14-15,17-19H2,1H3,(H,38,45)/t21-,32+/m1/s1
InChIKeyKCUIVGZJJQBSCF-KTBRYMIGSA-N
XLogP4.44
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.09
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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 118522341) is N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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]2CN(C(=O)Cn3cc(NC(=O)c4cnn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)C[C@]2(c2ccccc2)C1.
What is the InChIKey of N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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 KCUIVGZJJQBSCF-KTBRYMIGSA-N. The full InChI is InChI=1S/C32H29ClF2N8O3/c1-40-14-21-15-41(19-32(21,18-40)20-6-3-2-4-7-20)27(44)17-42-16-25(38-30(45)24-13-37-43-11-5-10-36-29(24)43)28(39-42)23-12-22(33)8-9-26(23)46-31(34)35/h2-13,16,21,31H,14-15,17-19H2,1H3,(H,38,45)/t21-,32+/m1/s1.
What are the key properties of N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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 647.09 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3aR,6aR)-2-methyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-pyrrolo[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 118522341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).