ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H28FN7O5 — CID 137457844

IUPACethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4N=CC=CC4F)c3=O)nc12
InChIInChI=1S/C25H28FN7O5/c1-6-37-23(35)15-14-28-33-19(31(5)24(36)38-25(2,3)4)13-18(30-20(15)33)29-17-10-8-12-32(22(17)34)21-16(26)9-7-11-27-21/h7-14,16,21H,6H2,1-5H3,(H,29,30)
InChIKeySYKPBWAHHYXKBV-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.66
Rot. Bonds6

About ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137457844) has the molecular formula C25H28FN7O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137457844
Molecular FormulaC25H28FN7O5
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Nameethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4N=CC=CC4F)c3=O)nc12
InChIInChI=1S/C25H28FN7O5/c1-6-37-23(35)15-14-28-33-19(31(5)24(36)38-25(2,3)4)13-18(30-20(15)33)29-17-10-8-12-32(22(17)34)21-16(26)9-7-11-27-21/h7-14,16,21H,6H2,1-5H3,(H,29,30)
InChIKeySYKPBWAHHYXKBV-UHFFFAOYSA-N
XLogP3.66
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137457844) is ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C4N=CC=CC4F)c3=O)nc12.
What is the InChIKey of ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SYKPBWAHHYXKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O5/c1-6-37-23(35)15-14-28-33-19(31(5)24(36)38-25(2,3)4)13-18(30-20(15)33)29-17-10-8-12-32(22(17)34)21-16(26)9-7-11-27-21/h7-14,16,21H,6H2,1-5H3,(H,29,30).
What are the key properties of ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 525.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(3-fluoro-2,3-dihydropyridin-2-yl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137457844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).