N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C20H24ClFN4O4 — CID 122498046

IUPACN-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(F)cn3)c2Cl)C1
InChIInChI=1S/C20H24ClFN4O4/c1-12(26-13(2)27)8-28-17-5-14(6-17)9-29-19-18(21)20(25-11-24-19)30-10-16-4-3-15(22)7-23-16/h3-4,7,11-12,14,17H,5-6,8-10H2,1-2H3,(H,26,27)/t12-,14?,17?/m0/s1
InChIKeyUNNRLJZHMPOMLR-MKQDKFQKSA-N
MW438.89 g/mol
LogP2.94
Rot. Bonds10

About N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122498046) has the molecular formula C20H24ClFN4O4 and a molecular weight of 438.89 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122498046
Molecular FormulaC20H24ClFN4O4
Molecular Weight438.89 g/mol
Exact Mass438.15
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(F)cn3)c2Cl)C1
InChIInChI=1S/C20H24ClFN4O4/c1-12(26-13(2)27)8-28-17-5-14(6-17)9-29-19-18(21)20(25-11-24-19)30-10-16-4-3-15(22)7-23-16/h3-4,7,11-12,14,17H,5-6,8-10H2,1-2H3,(H,26,27)/t12-,14?,17?/m0/s1
InChIKeyUNNRLJZHMPOMLR-MKQDKFQKSA-N
XLogP2.94
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

US10150728, Example I-311
CID 122496724
US10150728, Example I-360
CID 122497193
US10150728, Example I-390
CID 122497245
US10150728, Example I-389
CID 122497609
US10150728, Example I-459
CID 122497630
US10150728, Example I-322
CID 122497645
US10150728, Example I-467
CID 122497665
US10150728, Example I-460
CID 122497702
US10150728, Example I-446
CID 122497856
US10150728, Example I-457
CID 122497881
US10150728, Example I-405
CID 122497918
US10150728, Example I-363
CID 122498053

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122498046) is N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3ccc(F)cn3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is UNNRLJZHMPOMLR-MKQDKFQKSA-N. The full InChI is InChI=1S/C20H24ClFN4O4/c1-12(26-13(2)27)8-28-17-5-14(6-17)9-29-19-18(21)20(25-11-24-19)30-10-16-4-3-15(22)7-23-16/h3-4,7,11-12,14,17H,5-6,8-10H2,1-2H3,(H,26,27)/t12-,14?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 438.89 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122498046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).