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

C25H24ClF2N9O3 — CID 118522321

IUPACN-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C25H24ClF2N9O3/c26-15-2-3-18(40-25(27)28)16(6-15)21-17(32-24(39)20-22(29)34-37-5-1-4-31-23(20)37)11-36(33-21)12-19(38)35-9-13-7-30-8-14(13)10-35/h1-6,11,13-14,25,30H,7-10,12H2,(H2,29,34)(H,32,39)
InChIKeyMTBVKTBGJYPBMQ-UHFFFAOYSA-N
MW571.98 g/mol
LogP2.36
Rot. Bonds7

About N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522321) has the molecular formula C25H24ClF2N9O3 and a molecular weight of 571.98 g/mol. Its IUPAC name is N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522321
Molecular FormulaC25H24ClF2N9O3
Molecular Weight571.98 g/mol
Exact Mass571.17
IUPAC NameN-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C25H24ClF2N9O3/c26-15-2-3-18(40-25(27)28)16(6-15)21-17(32-24(39)20-22(29)34-37-5-1-4-31-23(20)37)11-36(33-21)12-19(38)35-9-13-7-30-8-14(13)10-35/h1-6,11,13-14,25,30H,7-10,12H2,(H2,29,34)(H,32,39)
InChIKeyMTBVKTBGJYPBMQ-UHFFFAOYSA-N
XLogP2.36
TPSA144.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.98
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522321) is N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CC3CNCC3C2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MTBVKTBGJYPBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N9O3/c26-15-2-3-18(40-25(27)28)16(6-15)21-17(32-24(39)20-22(29)34-37-5-1-4-31-23(20)37)11-36(33-21)12-19(38)35-9-13-7-30-8-14(13)10-35/h1-6,11,13-14,25,30H,7-10,12H2,(H2,29,34)(H,32,39).
What are the key properties of N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.98 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).