benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate

C24H18F3N3O4 — CID 166067091

IUPACbenzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
SMILESC[C@@H](Nc1ncnc2oc(=O)c(C(=O)OCc3ccccc3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H18F3N3O4/c1-13(15-8-5-9-16(19(15)25)20(26)27)30-21-17-10-18(24(32)34-22(17)29-12-28-21)23(31)33-11-14-6-3-2-4-7-14/h2-10,12-13,20H,11H2,1H3,(H,28,29,30)/t13-/m1/s1
InChIKeyTTYKOFSPENQGCI-CYBMUJFWSA-N
MW469.42 g/mol
LogP5.19
Rot. Bonds7

About benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate

benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate (PubChem CID 166067091) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
PubChem CID166067091
Molecular FormulaC24H18F3N3O4
Molecular Weight469.42 g/mol
Exact Mass469.12
IUPAC Namebenzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate
SMILESC[C@@H](Nc1ncnc2oc(=O)c(C(=O)OCc3ccccc3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H18F3N3O4/c1-13(15-8-5-9-16(19(15)25)20(26)27)30-21-17-10-18(24(32)34-22(17)29-12-28-21)23(31)33-11-14-6-3-2-4-7-14/h2-10,12-13,20H,11H2,1H3,(H,28,29,30)/t13-/m1/s1
InChIKeyTTYKOFSPENQGCI-CYBMUJFWSA-N
XLogP5.19
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate (CID 166067091) is benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate is C[C@@H](Nc1ncnc2oc(=O)c(C(=O)OCc3ccccc3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TTYKOFSPENQGCI-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c1-13(15-8-5-9-16(19(15)25)20(26)27)30-21-17-10-18(24(32)34-22(17)29-12-28-21)23(31)33-11-14-6-3-2-4-7-14/h2-10,12-13,20H,11H2,1H3,(H,28,29,30)/t13-/m1/s1.
What are the key properties of benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate?
benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 469.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-oxopyrano[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166067091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).