N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide

C20H19F3N4O3 — CID 166067078

IUPACN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide
SMILESCC(=O)Nc1c(C)c2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2oc1=O
InChIInChI=1S/C20H19F3N4O3/c1-8-14-18(24-9(2)12-6-5-7-13(15(12)21)17(22)23)25-10(3)26-19(14)30-20(29)16(8)27-11(4)28/h5-7,9,17H,1-4H3,(H,27,28)(H,24,25,26)/t9-/m1/s1
InChIKeyMXPQTAIIVYSFOO-SECBINFHSA-N
MW420.39 g/mol
LogP4.41
Rot. Bonds5

About N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide

N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide (PubChem CID 166067078) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide
PubChem CID166067078
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide
SMILESCC(=O)Nc1c(C)c2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2oc1=O
InChIInChI=1S/C20H19F3N4O3/c1-8-14-18(24-9(2)12-6-5-7-13(15(12)21)17(22)23)25-10(3)26-19(14)30-20(29)16(8)27-11(4)28/h5-7,9,17H,1-4H3,(H,27,28)(H,24,25,26)/t9-/m1/s1
InChIKeyMXPQTAIIVYSFOO-SECBINFHSA-N
XLogP4.41
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide (CID 166067078) is N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide is CC(=O)Nc1c(C)c2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2oc1=O.
What is the InChIKey of N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide?
The InChIKey is MXPQTAIIVYSFOO-SECBINFHSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-8-14-18(24-9(2)12-6-5-7-13(15(12)21)17(22)23)25-10(3)26-19(14)30-20(29)16(8)27-11(4)28/h5-7,9,17H,1-4H3,(H,27,28)(H,24,25,26)/t9-/m1/s1.
What are the key properties of N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide?
N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide has a molecular weight of 420.39 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 166067078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).