N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H22ClF2N7O3S — CID 123842147

IUPACN-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC2CN(C(=O)c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2C1
InChIInChI=1S/C25H22ClF2N7O3S/c1-33-9-13-11-34(12-14(13)10-33)24(37)23-31-19(16-7-15(26)3-4-18(16)38-25(27)28)22(39-23)32-21(36)17-8-30-35-6-2-5-29-20(17)35/h2-8,13-14,25H,9-12H2,1H3,(H,32,36)
InChIKeyWYTOHJZNSAOSJI-UHFFFAOYSA-N
MW574.01 g/mol
LogP3.99
Rot. Bonds6

About N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123842147) has the molecular formula C25H22ClF2N7O3S and a molecular weight of 574.01 g/mol. Its IUPAC name is N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123842147
Molecular FormulaC25H22ClF2N7O3S
Molecular Weight574.01 g/mol
Exact Mass573.12
IUPAC NameN-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CC2CN(C(=O)c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2C1
InChIInChI=1S/C25H22ClF2N7O3S/c1-33-9-13-11-34(12-14(13)10-33)24(37)23-31-19(16-7-15(26)3-4-18(16)38-25(27)28)22(39-23)32-21(36)17-8-30-35-6-2-5-29-20(17)35/h2-8,13-14,25H,9-12H2,1H3,(H,32,36)
InChIKeyWYTOHJZNSAOSJI-UHFFFAOYSA-N
XLogP3.99
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.01
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-4-[5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118533835
N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522739
N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522876
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410402
N-[1-[2-[(3aR,7aS)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522454
N-[1-[2-[(3aR,6aS)-2-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]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522374
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123966632
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522419
N-[1-[2-(4-aminopiperidin-1-yl)ethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522497
(3R,4R)-3-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-hydroxypiperidine-1-carboxylic acid
CID 118523148
N-[1-[2-[(3aS,6aR)-2-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]-5-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 140717756
(3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 154317308

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123842147) is N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CC2CN(C(=O)c3nc(-c4cc(Cl)ccc4OC(F)F)c(NC(=O)c4cnn5cccnc45)s3)CC2C1.
What is the InChIKey of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WYTOHJZNSAOSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N7O3S/c1-33-9-13-11-34(12-14(13)10-33)24(37)23-31-19(16-7-15(26)3-4-18(16)38-25(27)28)22(39-23)32-21(36)17-8-30-35-6-2-5-29-20(17)35/h2-8,13-14,25H,9-12H2,1H3,(H,32,36).
What are the key properties of N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 574.01 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-chloro-2-(difluoromethoxy)phenyl]-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1,3-thiazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123842147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).