N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C20H26F2N4O3S — CID 122497194

IUPACN-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(N4CCC(F)(F)C4)sc3n2)C1
InChIInChI=1S/C20H26F2N4O3S/c1-12(23-13(2)27)9-28-15-7-14(8-15)10-29-17-4-3-16-18(25-17)30-19(24-16)26-6-5-20(21,22)11-26/h3-4,12,14-15H,5-11H2,1-2H3,(H,23,27)/t12-,14?,15?/m0/s1
InChIKeyYHIKOOLGOCTUBB-GRTSSRMGSA-N
MW440.52 g/mol
LogP3.24
Rot. Bonds8

About N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497194) has the molecular formula C20H26F2N4O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497194
Molecular FormulaC20H26F2N4O3S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC NameN-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(N4CCC(F)(F)C4)sc3n2)C1
InChIInChI=1S/C20H26F2N4O3S/c1-12(23-13(2)27)9-28-15-7-14(8-15)10-29-17-4-3-16-18(25-17)30-19(24-16)26-6-5-20(21,22)11-26/h3-4,12,14-15H,5-11H2,1-2H3,(H,23,27)/t12-,14?,15?/m0/s1
InChIKeyYHIKOOLGOCTUBB-GRTSSRMGSA-N
XLogP3.24
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497194) is N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ccc3nc(N4CCC(F)(F)C4)sc3n2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is YHIKOOLGOCTUBB-GRTSSRMGSA-N. The full InChI is InChI=1S/C20H26F2N4O3S/c1-12(23-13(2)27)9-28-15-7-14(8-15)10-29-17-4-3-16-18(25-17)30-19(24-16)26-6-5-20(21,22)11-26/h3-4,12,14-15H,5-11H2,1-2H3,(H,23,27)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 440.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).