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

C22H21F3N4O3 — CID 166067077

IUPACN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]cyclopropanecarboxamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c(NC(=O)C3CC3)c(=O)oc2n1
InChIInChI=1S/C22H21F3N4O3/c1-9-15-19(26-10(2)13-5-4-6-14(16(13)23)18(24)25)27-11(3)28-21(15)32-22(31)17(9)29-20(30)12-7-8-12/h4-6,10,12,18H,7-8H2,1-3H3,(H,29,30)(H,26,27,28)/t10-/m1/s1
InChIKeyFBDBOXVIVYOBRM-SNVBAGLBSA-N
MW446.43 g/mol
LogP4.80
Rot. Bonds6

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

N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]cyclopropanecarboxamide (PubChem CID 166067077) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]cyclopropanecarboxamide
PubChem CID166067077
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]cyclopropanecarboxamide
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c(NC(=O)C3CC3)c(=O)oc2n1
InChIInChI=1S/C22H21F3N4O3/c1-9-15-19(26-10(2)13-5-4-6-14(16(13)23)18(24)25)27-11(3)28-21(15)32-22(31)17(9)29-20(30)12-7-8-12/h4-6,10,12,18H,7-8H2,1-3H3,(H,29,30)(H,26,27,28)/t10-/m1/s1
InChIKeyFBDBOXVIVYOBRM-SNVBAGLBSA-N
XLogP4.80
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 166067077) is N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2c(C)c(NC(=O)C3CC3)c(=O)oc2n1.
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]cyclopropanecarboxamide?
The InChIKey is FBDBOXVIVYOBRM-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-9-15-19(26-10(2)13-5-4-6-14(16(13)23)18(24)25)27-11(3)28-21(15)32-22(31)17(9)29-20(30)12-7-8-12/h4-6,10,12,18H,7-8H2,1-3H3,(H,29,30)(H,26,27,28)/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]cyclopropanecarboxamide?
N-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,5-dimethyl-7-oxopyrano[2,3-d]pyrimidin-6-yl]cyclopropanecarboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.80, 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]cyclopropanecarboxamide is sourced from PubChem (CID 166067077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).