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

C21H19F3N4O3 — CID 166067090

IUPACN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)c2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2oc1=O
InChIInChI=1S/C21H19F3N4O3/c1-5-14(29)28-17-9(2)15-19(26-11(4)27-20(15)31-21(17)30)25-10(3)12-7-6-8-13(16(12)22)18(23)24/h5-8,10,18H,1H2,2-4H3,(H,28,29)(H,25,26,27)/t10-/m1/s1
InChIKeyGBYXHZNXCCBSRR-SNVBAGLBSA-N
MW432.40 g/mol
LogP4.57
Rot. Bonds6

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

N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 166067090) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 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]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID166067090
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)c2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2oc1=O
InChIInChI=1S/C21H19F3N4O3/c1-5-14(29)28-17-9(2)15-19(26-11(4)27-20(15)31-21(17)30)25-10(3)12-7-6-8-13(16(12)22)18(23)24/h5-8,10,18H,1H2,2-4H3,(H,28,29)(H,25,26,27)/t10-/m1/s1
InChIKeyGBYXHZNXCCBSRR-SNVBAGLBSA-N
XLogP4.57
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]prop-2-enamide?
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]prop-2-enamide (CID 166067090) is N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]prop-2-enamide.
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]prop-2-enamide?
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]prop-2-enamide is C=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]prop-2-enamide?
The InChIKey is GBYXHZNXCCBSRR-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-5-14(29)28-17-9(2)15-19(26-11(4)27-20(15)31-21(17)30)25-10(3)12-7-6-8-13(16(12)22)18(23)24/h5-8,10,18H,1H2,2-4H3,(H,28,29)(H,25,26,27)/t10-/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]prop-2-enamide?
N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 432.40 g/mol, XLogP of 4.57, 6 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]prop-2-enamide is sourced from PubChem (CID 166067090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).