5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione

C21H18F4N8O3 — CID 170709444

IUPAC5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)F)C(F)(F)C2)n1
InChIInChI=1S/C21H18F4N8O3/c1-10-29-13(12-6-27-20(35)31-19(12)34)2-17(30-10)32-7-15(21(24,25)9-32)36-18-3-14-11(4-26-18)5-28-33(14)8-16(22)23/h2-6,15-16H,7-9H2,1H3,(H2,27,31,34,35)/t15-/m0/s1
InChIKeyMTYGEYZDOSBQFP-HNNXBMFYSA-N
MW506.42 g/mol
LogP1.74
Rot. Bonds6

About 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione

5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170709444) has the molecular formula C21H18F4N8O3 and a molecular weight of 506.42 g/mol. Its IUPAC name is 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
PubChem CID170709444
Molecular FormulaC21H18F4N8O3
Molecular Weight506.42 g/mol
Exact Mass506.14
IUPAC Name5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
SMILESCc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)F)C(F)(F)C2)n1
InChIInChI=1S/C21H18F4N8O3/c1-10-29-13(12-6-27-20(35)31-19(12)34)2-17(30-10)32-7-15(21(24,25)9-32)36-18-3-14-11(4-26-18)5-28-33(14)8-16(22)23/h2-6,15-16H,7-9H2,1H3,(H2,27,31,34,35)/t15-/m0/s1
InChIKeyMTYGEYZDOSBQFP-HNNXBMFYSA-N
XLogP1.74
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione (CID 170709444) is 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione is Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cc(N2C[C@H](Oc3cc4c(cn3)cnn4CC(F)F)C(F)(F)C2)n1.
What is the InChIKey of 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is MTYGEYZDOSBQFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18F4N8O3/c1-10-29-13(12-6-27-20(35)31-19(12)34)2-17(30-10)32-7-15(21(24,25)9-32)36-18-3-14-11(4-26-18)5-28-33(14)8-16(22)23/h2-6,15-16H,7-9H2,1H3,(H2,27,31,34,35)/t15-/m0/s1.
What are the key properties of 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione?
5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 506.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4S)-4-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]oxy-3,3-difluoropyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170709444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).