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

C28H27F2N7O5 — CID 165383497

IUPAC3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCC(C)CC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6CC5CO6)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C28H27F2N7O5/c1-15(2)9-23(38)42-28(40)16-3-5-17(6-4-16)37-13-21(24(34-37)25(29)30)32-27(39)20-11-31-36-8-7-22(33-26(20)36)35-12-19-10-18(35)14-41-19/h3-8,11,13,15,18-19,25H,9-10,12,14H2,1-2H3,(H,32,39)/t18?,19-/m1/s1
InChIKeyGWWQVRMWPCLASS-MUMRKEEXSA-N
MW579.56 g/mol
LogP3.81
Rot. Bonds8

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

3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate (PubChem CID 165383497) has the molecular formula C28H27F2N7O5 and a molecular weight of 579.56 g/mol. Its IUPAC name is 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Name3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate
PubChem CID165383497
Molecular FormulaC28H27F2N7O5
Molecular Weight579.56 g/mol
Exact Mass579.20
IUPAC Name3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCC(C)CC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6CC5CO6)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C28H27F2N7O5/c1-15(2)9-23(38)42-28(40)16-3-5-17(6-4-16)37-13-21(24(34-37)25(29)30)32-27(39)20-11-31-36-8-7-22(33-26(20)36)35-12-19-10-18(35)14-41-19/h3-8,11,13,15,18-19,25H,9-10,12,14H2,1-2H3,(H,32,39)/t18?,19-/m1/s1
InChIKeyGWWQVRMWPCLASS-MUMRKEEXSA-N
XLogP3.81
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?
The IUPAC name of 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate (CID 165383497) is 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?
The canonical SMILES for 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate is CC(C)CC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6CC5CO6)nc34)c(C(F)F)n2)cc1.
What is the InChIKey of 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?
The InChIKey is GWWQVRMWPCLASS-MUMRKEEXSA-N. The full InChI is InChI=1S/C28H27F2N7O5/c1-15(2)9-23(38)42-28(40)16-3-5-17(6-4-16)37-13-21(24(34-37)25(29)30)32-27(39)20-11-31-36-8-7-22(33-26(20)36)35-12-19-10-18(35)14-41-19/h3-8,11,13,15,18-19,25H,9-10,12,14H2,1-2H3,(H,32,39)/t18?,19-/m1/s1.
What are the key properties of 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?
3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate has a molecular weight of 579.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 165383497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).