N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H26F2N4O3 — CID 86303052

IUPACN-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C22H26F2N4O3/c1-14(27-15(2)29)16-3-5-18(6-4-16)31-19-7-8-28(12-19)21-25-10-20(11-26-21)30-13-17-9-22(17,23)24/h3-6,10-11,14,17,19H,7-9,12-13H2,1-2H3,(H,27,29)/t14-,17?,19+/m0/s1
InChIKeyXUSNQLOIFQAKMA-AHMQINRISA-N
MW432.47 g/mol
LogP3.37
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303052) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303052
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C22H26F2N4O3/c1-14(27-15(2)29)16-3-5-18(6-4-16)31-19-7-8-28(12-19)21-25-10-20(11-26-21)30-13-17-9-22(17,23)24/h3-6,10-11,14,17,19H,7-9,12-13H2,1-2H3,(H,27,29)/t14-,17?,19+/m0/s1
InChIKeyXUSNQLOIFQAKMA-AHMQINRISA-N
XLogP3.37
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{3-[4-(2-Isopropoxypyrimidin-5-yloxy)phenyl]-1-methylpropyl}acetamide
CID 49858287
(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489748
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
CID 59174737
N-(1-(4-((4-(Pyrimidin-5-yloxy)phenyl)ethynyl)phenyl)propan-2-yl)acetamide
CID 66635455
(4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542090
(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542091
(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542092
(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542191
N-[(1S)-1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 71620785
N-[(1S)-1-[4-[1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 71620787
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-pyrimidin-5-ylacetamide
CID 73603544

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303052) is N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is XUSNQLOIFQAKMA-AHMQINRISA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-14(27-15(2)29)16-3-5-18(6-4-16)31-19-7-8-28(12-19)21-25-10-20(11-26-21)30-13-17-9-22(17,23)24/h3-6,10-11,14,17,19H,7-9,12-13H2,1-2H3,(H,27,29)/t14-,17?,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 432.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).