4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid

C28H28F2N8O4 — CID 146599226

IUPAC4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)cc1
InChIInChI=1S/C28H28F2N8O4/c29-25(30)24-22(14-38(34-24)18-5-8-35(9-6-18)17-3-1-16(2-4-17)28(40)41)32-27(39)21-12-31-37-10-7-23(33-26(21)37)36-13-20-11-19(36)15-42-20/h1-4,7,10,12,14,18-20,25H,5-6,8-9,11,13,15H2,(H,32,39)(H,40,41)/t19-,20-/m1/s1
InChIKeyDINJRMYEHJKMJF-WOJBJXKFSA-N
MW578.58 g/mol
LogP3.63
Rot. Bonds7

About 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid

4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid (PubChem CID 146599226) has the molecular formula C28H28F2N8O4 and a molecular weight of 578.58 g/mol. Its IUPAC name is 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
PubChem CID146599226
Molecular FormulaC28H28F2N8O4
Molecular Weight578.58 g/mol
Exact Mass578.22
IUPAC Name4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)cc1
InChIInChI=1S/C28H28F2N8O4/c29-25(30)24-22(14-38(34-24)18-5-8-35(9-6-18)17-3-1-16(2-4-17)28(40)41)32-27(39)21-12-31-37-10-7-23(33-26(21)37)36-13-20-11-19(36)15-42-20/h1-4,7,10,12,14,18-20,25H,5-6,8-9,11,13,15H2,(H,32,39)(H,40,41)/t19-,20-/m1/s1
InChIKeyDINJRMYEHJKMJF-WOJBJXKFSA-N
XLogP3.63
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid (CID 146599226) is 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
The InChIKey is DINJRMYEHJKMJF-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H28F2N8O4/c29-25(30)24-22(14-38(34-24)18-5-8-35(9-6-18)17-3-1-16(2-4-17)28(40)41)32-27(39)21-12-31-37-10-7-23(33-26(21)37)36-13-20-11-19(36)15-42-20/h1-4,7,10,12,14,18-20,25H,5-6,8-9,11,13,15H2,(H,32,39)(H,40,41)/t19-,20-/m1/s1.
What are the key properties of 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid?
4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid has a molecular weight of 578.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 146599226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).