ethyl 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]benzoate

C30H32F2N8O4 — CID 146599460

IUPACethyl 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]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)cc1
InChIInChI=1S/C30H32F2N8O4/c1-2-43-30(42)18-3-5-19(6-4-18)37-10-7-20(8-11-37)40-16-24(26(36-40)27(31)32)34-29(41)23-14-33-39-12-9-25(35-28(23)39)38-15-22-13-21(38)17-44-22/h3-6,9,12,14,16,20-22,27H,2,7-8,10-11,13,15,17H2,1H3,(H,34,41)/t21-,22-/m1/s1
InChIKeyNBEDSHZVNFQISY-FGZHOGPDSA-N
MW606.63 g/mol
LogP4.11
Rot. Bonds8

About ethyl 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]benzoate

ethyl 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]benzoate (PubChem CID 146599460) has the molecular formula C30H32F2N8O4 and a molecular weight of 606.63 g/mol. Its IUPAC name is ethyl 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]benzoate.

Molecular Properties

Compound Nameethyl 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]benzoate
PubChem CID146599460
Molecular FormulaC30H32F2N8O4
Molecular Weight606.63 g/mol
Exact Mass606.25
IUPAC Nameethyl 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]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)cc1
InChIInChI=1S/C30H32F2N8O4/c1-2-43-30(42)18-3-5-19(6-4-18)37-10-7-20(8-11-37)40-16-24(26(36-40)27(31)32)34-29(41)23-14-33-39-12-9-25(35-28(23)39)38-15-22-13-21(38)17-44-22/h3-6,9,12,14,16,20-22,27H,2,7-8,10-11,13,15,17H2,1H3,(H,34,41)/t21-,22-/m1/s1
InChIKeyNBEDSHZVNFQISY-FGZHOGPDSA-N
XLogP4.11
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]benzoate?
The IUPAC name of ethyl 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]benzoate (CID 146599460) is ethyl 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]benzoate.
What is the SMILES notation for ethyl 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]benzoate?
The canonical SMILES for ethyl 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]benzoate is CCOC(=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 ethyl 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]benzoate?
The InChIKey is NBEDSHZVNFQISY-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H32F2N8O4/c1-2-43-30(42)18-3-5-19(6-4-18)37-10-7-20(8-11-37)40-16-24(26(36-40)27(31)32)34-29(41)23-14-33-39-12-9-25(35-28(23)39)38-15-22-13-21(38)17-44-22/h3-6,9,12,14,16,20-22,27H,2,7-8,10-11,13,15,17H2,1H3,(H,34,41)/t21-,22-/m1/s1.
What are the key properties of ethyl 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]benzoate?
ethyl 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]benzoate has a molecular weight of 606.63 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]benzoate is sourced from PubChem (CID 146599460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).