2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide

C24H29F3N4O4 — CID 138750511

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide
SMILESCOCC1(NC(=O)Cc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2C2OCCO2)CC1
InChIInChI=1S/C24H29F3N4O4/c1-13(15-5-4-6-16(20(15)25)21(26)27)28-22-19(23-34-9-10-35-23)17(29-14(2)30-22)11-18(32)31-24(7-8-24)12-33-3/h4-6,13,21,23H,7-12H2,1-3H3,(H,31,32)(H,28,29,30)/t13-/m1/s1
InChIKeyXAEVVHUNZMKKTJ-CYBMUJFWSA-N
MW494.51 g/mol
LogP3.92
Rot. Bonds10

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide (PubChem CID 138750511) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide
PubChem CID138750511
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide
SMILESCOCC1(NC(=O)Cc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2C2OCCO2)CC1
InChIInChI=1S/C24H29F3N4O4/c1-13(15-5-4-6-16(20(15)25)21(26)27)28-22-19(23-34-9-10-35-23)17(29-14(2)30-22)11-18(32)31-24(7-8-24)12-33-3/h4-6,13,21,23H,7-12H2,1-3H3,(H,31,32)(H,28,29,30)/t13-/m1/s1
InChIKeyXAEVVHUNZMKKTJ-CYBMUJFWSA-N
XLogP3.92
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide 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 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide (CID 138750511) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide is COCC1(NC(=O)Cc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2C2OCCO2)CC1.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide?
The InChIKey is XAEVVHUNZMKKTJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-13(15-5-4-6-16(20(15)25)21(26)27)28-22-19(23-34-9-10-35-23)17(29-14(2)30-22)11-18(32)31-24(7-8-24)12-33-3/h4-6,13,21,23H,7-12H2,1-3H3,(H,31,32)(H,28,29,30)/t13-/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide has a molecular weight of 494.51 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(methoxymethyl)cyclopropyl]acetamide is sourced from PubChem (CID 138750511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).