N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C20H25F3N4O3 — CID 122497772

IUPACN-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(F)cn3CC2CC2(F)F)C1
InChIInChI=1S/C20H25F3N4O3/c1-11(26-12(2)28)8-29-15-3-13(4-15)9-30-19-17-16(21)7-27(18(17)24-10-25-19)6-14-5-20(14,22)23/h7,10-11,13-15H,3-6,8-9H2,1-2H3,(H,26,28)/t11-,13?,14?,15?/m0/s1
InChIKeyWDSCSCGBQQBAGF-WXPVAWKNSA-N
MW426.44 g/mol
LogP2.92
Rot. Bonds9

About N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497772) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497772
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC NameN-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(F)cn3CC2CC2(F)F)C1
InChIInChI=1S/C20H25F3N4O3/c1-11(26-12(2)28)8-29-15-3-13(4-15)9-30-19-17-16(21)7-27(18(17)24-10-25-19)6-14-5-20(14,22)23/h7,10-11,13-15H,3-6,8-9H2,1-2H3,(H,26,28)/t11-,13?,14?,15?/m0/s1
InChIKeyWDSCSCGBQQBAGF-WXPVAWKNSA-N
XLogP2.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

US10150728, Example I-450
CID 122497809
US10150728, Example I-362
CID 122497241
US10150728, Example I-426
CID 122497594
US10150728, Example I-425
CID 122497614
US10150728, Example I-453
CID 122497699
US10150728, Example I-359
CID 122497711
US10150728, Example I-427
CID 122497781
US10150728, Example I-451
CID 122497813
US10150728, Example I-471
CID 122497824
US10150728, Example I-449
CID 122497837
US10150728, Example I-447
CID 122497950
US10150728, Example I-444
CID 122497955

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497772) is N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(F)cn3CC2CC2(F)F)C1.
What is the InChIKey of N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is WDSCSCGBQQBAGF-WXPVAWKNSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-11(26-12(2)28)8-29-15-3-13(4-15)9-30-19-17-16(21)7-27(18(17)24-10-25-19)6-14-5-20(14,22)23/h7,10-11,13-15H,3-6,8-9H2,1-2H3,(H,26,28)/t11-,13?,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 426.44 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[7-[(2,2-difluorocyclopropyl)methyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).