N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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

C36H34ClF2N9O4 — CID 118522777

IUPACN-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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(CCCN4C(=O)Cc5ccccc54)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C36H34ClF2N9O4/c37-25-7-8-30(52-36(38)39)26(14-25)33-28(42-35(51)27-15-41-48-12-3-9-40-34(27)48)20-46(43-33)21-32(50)45-18-23-16-44(17-24(23)19-45)10-4-11-47-29-6-2-1-5-22(29)13-31(47)49/h1-3,5-9,12,14-15,20,23-24,36H,4,10-11,13,16-19,21H2,(H,42,51)/t23-,24+
InChIKeyLBLCQZGEHUNKCK-PSWAGMNNSA-N
MW730.18 g/mol
LogP4.47
Rot. Bonds11

About N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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 118522777) has the molecular formula C36H34ClF2N9O4 and a molecular weight of 730.18 g/mol. Its IUPAC name is N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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 CID118522777
Molecular FormulaC36H34ClF2N9O4
Molecular Weight730.18 g/mol
Exact Mass729.24
IUPAC NameN-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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(CCCN4C(=O)Cc5ccccc54)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C36H34ClF2N9O4/c37-25-7-8-30(52-36(38)39)26(14-25)33-28(42-35(51)27-15-41-48-12-3-9-40-34(27)48)20-46(43-33)21-32(50)45-18-23-16-44(17-24(23)19-45)10-4-11-47-29-6-2-1-5-22(29)13-31(47)49/h1-3,5-9,12,14-15,20,23-24,36H,4,10-11,13,16-19,21H2,(H,42,51)/t23-,24+
InChIKeyLBLCQZGEHUNKCK-PSWAGMNNSA-N
XLogP4.47
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.18
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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 118522777) is N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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(CCCN4C(=O)Cc5ccccc54)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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 LBLCQZGEHUNKCK-PSWAGMNNSA-N. The full InChI is InChI=1S/C36H34ClF2N9O4/c37-25-7-8-30(52-36(38)39)26(14-25)33-28(42-35(51)27-15-41-48-12-3-9-40-34(27)48)20-46(43-33)21-32(50)45-18-23-16-44(17-24(23)19-45)10-4-11-47-29-6-2-1-5-22(29)13-31(47)49/h1-3,5-9,12,14-15,20,23-24,36H,4,10-11,13,16-19,21H2,(H,42,51)/t23-,24+.
What are the key properties of N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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 730.18 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3aR,6aS)-2-[3-(2-oxo-3H-indol-1-yl)propyl]-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 118522777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).