4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H31F3N8O3 — CID 71222840

IUPAC4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncnc43)C2)CCC1
InChIInChI=1S/C30H31F3N8O3/c1-44-16-29(10-3-11-29)28(43)40-13-2-4-21(15-40)41-26-23(25(34)36-17-37-26)24(39-41)18-5-7-19(8-6-18)27(42)38-22-14-20(9-12-35-22)30(31,32)33/h5-9,12,14,17,21H,2-4,10-11,13,15-16H2,1H3,(H2,34,36,37)(H,35,38,42)/t21-/m1/s1
InChIKeyRMGANNYELGYLHA-OAQYLSRUSA-N
MW608.63 g/mol
LogP4.72
Rot. Bonds7

About 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222840) has the molecular formula C30H31F3N8O3 and a molecular weight of 608.63 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222840
Molecular FormulaC30H31F3N8O3
Molecular Weight608.63 g/mol
Exact Mass608.25
IUPAC Name4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncnc43)C2)CCC1
InChIInChI=1S/C30H31F3N8O3/c1-44-16-29(10-3-11-29)28(43)40-13-2-4-21(15-40)41-26-23(25(34)36-17-37-26)24(39-41)18-5-7-19(8-6-18)27(42)38-22-14-20(9-12-35-22)30(31,32)33/h5-9,12,14,17,21H,2-4,10-11,13,15-16H2,1H3,(H2,34,36,37)(H,35,38,42)/t21-/m1/s1
InChIKeyRMGANNYELGYLHA-OAQYLSRUSA-N
XLogP4.72
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222840) is 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncnc43)C2)CCC1.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is RMGANNYELGYLHA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31F3N8O3/c1-44-16-29(10-3-11-29)28(43)40-13-2-4-21(15-40)41-26-23(25(34)36-17-37-26)24(39-41)18-5-7-19(8-6-18)27(42)38-22-14-20(9-12-35-22)30(31,32)33/h5-9,12,14,17,21H,2-4,10-11,13,15-16H2,1H3,(H2,34,36,37)(H,35,38,42)/t21-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 608.63 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).