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

C29H29F3N8O2 — CID 71222869

IUPAC4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncnc43)C2)CCC1
InChIInChI=1S/C29H29F3N8O2/c1-28(10-3-11-28)27(42)39-13-2-4-20(15-39)40-25-22(24(33)35-16-36-25)23(38-40)17-5-7-18(8-6-17)26(41)37-21-14-19(9-12-34-21)29(30,31)32/h5-9,12,14,16,20H,2-4,10-11,13,15H2,1H3,(H2,33,35,36)(H,34,37,41)/t20-/m1/s1
InChIKeyHIWXILUHZAKTNT-HXUWFJFHSA-N
MW578.60 g/mol
LogP5.10
Rot. Bonds5

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

4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222869) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)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-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71222869
Molecular FormulaC29H29F3N8O2
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC Name4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncnc43)C2)CCC1
InChIInChI=1S/C29H29F3N8O2/c1-28(10-3-11-28)27(42)39-13-2-4-20(15-39)40-25-22(24(33)35-16-36-25)23(38-40)17-5-7-18(8-6-17)26(41)37-21-14-19(9-12-34-21)29(30,31)32/h5-9,12,14,16,20H,2-4,10-11,13,15H2,1H3,(H2,33,35,36)(H,34,37,41)/t20-/m1/s1
InChIKeyHIWXILUHZAKTNT-HXUWFJFHSA-N
XLogP5.10
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)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-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222869) is 4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)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-methylcyclobutanecarbonyl)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-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(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-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HIWXILUHZAKTNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-28(10-3-11-28)27(42)39-13-2-4-20(15-39)40-25-22(24(33)35-16-36-25)23(38-40)17-5-7-18(8-6-17)26(41)37-21-14-19(9-12-34-21)29(30,31)32/h5-9,12,14,16,20H,2-4,10-11,13,15H2,1H3,(H2,33,35,36)(H,34,37,41)/t20-/m1/s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 578.60 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-(1-methylcyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).