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

C32H35ClF2N8O3 — CID 118522345

IUPACN-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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(CC4CCCCC4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H35ClF2N8O3/c33-23-7-8-27(46-32(34)35)24(11-23)29-26(38-31(45)25-12-37-43-10-4-9-36-30(25)43)18-42(39-29)19-28(44)41-16-21-14-40(15-22(21)17-41)13-20-5-2-1-3-6-20/h4,7-12,18,20-22,32H,1-3,5-6,13-17,19H2,(H,38,45)/t21-,22+
InChIKeyLMLKVVDTYZAIMK-SZPZYZBQSA-N
MW653.13 g/mol
LogP5.07
Rot. Bonds9

About N-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 118522345) has the molecular formula C32H35ClF2N8O3 and a molecular weight of 653.13 g/mol. Its IUPAC name is N-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 CID118522345
Molecular FormulaC32H35ClF2N8O3
Molecular Weight653.13 g/mol
Exact Mass652.25
IUPAC NameN-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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(CC4CCCCC4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C32H35ClF2N8O3/c33-23-7-8-27(46-32(34)35)24(11-23)29-26(38-31(45)25-12-37-43-10-4-9-36-30(25)43)18-42(39-29)19-28(44)41-16-21-14-40(15-22(21)17-41)13-20-5-2-1-3-6-20/h4,7-12,18,20-22,32H,1-3,5-6,13-17,19H2,(H,38,45)/t21-,22+
InChIKeyLMLKVVDTYZAIMK-SZPZYZBQSA-N
XLogP5.07
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.13
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 118522345) is N-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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(CC4CCCCC4)C[C@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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 LMLKVVDTYZAIMK-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H35ClF2N8O3/c33-23-7-8-27(46-32(34)35)24(11-23)29-26(38-31(45)25-12-37-43-10-4-9-36-30(25)43)18-42(39-29)19-28(44)41-16-21-14-40(15-22(21)17-41)13-20-5-2-1-3-6-20/h4,7-12,18,20-22,32H,1-3,5-6,13-17,19H2,(H,38,45)/t21-,22+.
What are the key properties of N-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 653.13 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3aR,6aS)-2-(cyclohexylmethyl)-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 118522345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).