2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide

C23H25F3N6O3 — CID 155431315

IUPAC2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCC[C@@H](Nc1ncnc(CC(=O)Nc2cnn(C)c2)c1C1OCCO1)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H25F3N6O3/c1-3-16(14-5-4-6-15(20(14)24)21(25)26)31-22-19(23-34-7-8-35-23)17(27-12-28-22)9-18(33)30-13-10-29-32(2)11-13/h4-6,10-12,16,21,23H,3,7-9H2,1-2H3,(H,30,33)(H,27,28,31)/t16-/m1/s1
InChIKeyGSKGYMVGZMHREW-MRXNPFEDSA-N
MW490.49 g/mol
LogP4.08
Rot. Bonds9

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 155431315) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID155431315
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCC[C@@H](Nc1ncnc(CC(=O)Nc2cnn(C)c2)c1C1OCCO1)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H25F3N6O3/c1-3-16(14-5-4-6-15(20(14)24)21(25)26)31-22-19(23-34-7-8-35-23)17(27-12-28-22)9-18(33)30-13-10-29-32(2)11-13/h4-6,10-12,16,21,23H,3,7-9H2,1-2H3,(H,30,33)(H,27,28,31)/t16-/m1/s1
InChIKeyGSKGYMVGZMHREW-MRXNPFEDSA-N
XLogP4.08
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]prop-2-ynyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 165386617
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431536
N-but-1-en-2-yl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
CID 138751083
2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750700
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 138750515
ethyl 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]acetate
CID 175557940
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methoxypyrimidin-4-yl]-2-fluoroacetic acid
CID 175557939
2-(1,2-benzoxazol-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32605703
(3S)-3-(carbamoylamino)-3-(2-fluorophenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 32610043
2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 174210103
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-morpholin-4-ylacetamide
CID 170692858
2-[6-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431534

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide (CID 155431315) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide is CC[C@@H](Nc1ncnc(CC(=O)Nc2cnn(C)c2)c1C1OCCO1)c1cccc(C(F)F)c1F.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is GSKGYMVGZMHREW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-3-16(14-5-4-6-15(20(14)24)21(25)26)31-22-19(23-34-7-8-35-23)17(27-12-28-22)9-18(33)30-13-10-29-32(2)11-13/h4-6,10-12,16,21,23H,3,7-9H2,1-2H3,(H,30,33)(H,27,28,31)/t16-/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide?
2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 490.49 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]propyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155431315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).