N-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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

C33H36ClF2N9O4 — CID 118523012

IUPACN-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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
SMILESCC(=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/C33H36ClF2N9O4/c1-20(46)42-9-5-21(6-10-42)13-41-14-22-16-43(17-23(22)15-41)29(47)19-44-18-27(39-32(48)26-12-38-45-8-2-7-37-31(26)45)30(40-44)25-11-24(34)3-4-28(25)49-33(35)36/h2-4,7-8,11-12,18,21-23,33H,5-6,9-10,13-17,19H2,1H3,(H,39,48)/t22-,23+
InChIKeyPAYNDLAHAQYJIV-ZRZAMGCNSA-N
MW696.16 g/mol
LogP3.75
Rot. Bonds9

About N-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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-acetylpiperidin-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 118523012) has the molecular formula C33H36ClF2N9O4 and a molecular weight of 696.16 g/mol. Its IUPAC name is N-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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-acetylpiperidin-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 CID118523012
Molecular FormulaC33H36ClF2N9O4
Molecular Weight696.16 g/mol
Exact Mass695.25
IUPAC NameN-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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
SMILESCC(=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/C33H36ClF2N9O4/c1-20(46)42-9-5-21(6-10-42)13-41-14-22-16-43(17-23(22)15-41)29(47)19-44-18-27(39-32(48)26-12-38-45-8-2-7-37-31(26)45)30(40-44)25-11-24(34)3-4-28(25)49-33(35)36/h2-4,7-8,11-12,18,21-23,33H,5-6,9-10,13-17,19H2,1H3,(H,39,48)/t22-,23+
InChIKeyPAYNDLAHAQYJIV-ZRZAMGCNSA-N
XLogP3.75
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.16
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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-acetylpiperidin-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-acetylpiperidin-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 118523012) is N-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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-acetylpiperidin-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-acetylpiperidin-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 CC(=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-acetylpiperidin-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 PAYNDLAHAQYJIV-ZRZAMGCNSA-N. The full InChI is InChI=1S/C33H36ClF2N9O4/c1-20(46)42-9-5-21(6-10-42)13-41-14-22-16-43(17-23(22)15-41)29(47)19-44-18-27(39-32(48)26-12-38-45-8-2-7-37-31(26)45)30(40-44)25-11-24(34)3-4-28(25)49-33(35)36/h2-4,7-8,11-12,18,21-23,33H,5-6,9-10,13-17,19H2,1H3,(H,39,48)/t22-,23+.
What are the key properties of N-[1-[2-[(3aS,6aR)-2-[(1-acetylpiperidin-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-acetylpiperidin-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 696.16 g/mol, XLogP of 3.75, 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-acetylpiperidin-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 118523012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).