2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide

C22H17F3N6O3 — CID 162687395

IUPAC2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide
SMILESO=C(Nc1cc(-c2[nH]c3c(O[C@H]4CCOC4)ncnc3c2-c2ccccn2)ccn1)C(F)(F)F
InChIInChI=1S/C22H17F3N6O3/c23-22(24,25)21(32)30-15-9-12(4-7-27-15)17-16(14-3-1-2-6-26-14)18-19(31-17)20(29-11-28-18)34-13-5-8-33-10-13/h1-4,6-7,9,11,13,31H,5,8,10H2,(H,27,30,32)/t13-/m0/s1
InChIKeyRUDFPTIPLQKTJJ-ZDUSSCGKSA-N
MW470.41 g/mol
LogP3.75
Rot. Bonds5

About 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide

2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide (PubChem CID 162687395) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide
PubChem CID162687395
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide
SMILESO=C(Nc1cc(-c2[nH]c3c(O[C@H]4CCOC4)ncnc3c2-c2ccccn2)ccn1)C(F)(F)F
InChIInChI=1S/C22H17F3N6O3/c23-22(24,25)21(32)30-15-9-12(4-7-27-15)17-16(14-3-1-2-6-26-14)18-19(31-17)20(29-11-28-18)34-13-5-8-33-10-13/h1-4,6-7,9,11,13,31H,5,8,10H2,(H,27,30,32)/t13-/m0/s1
InChIKeyRUDFPTIPLQKTJJ-ZDUSSCGKSA-N
XLogP3.75
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide
CID 162687313
(2S)-N-[4-[4-(2,2-difluoroethoxy)-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
CID 162687293
2-(1,3-oxazol-5-yl)-N-[4-(3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]acetamide
CID 169116046
2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[4-(3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]acetamide
CID 169116054
(2R)-4,4-difluoro-N-[4-[5-fluoro-7-[(2R)-oxolan-2-yl]-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide
CID 162687333
(2R)-4,4,4-trifluoro-2-(4-fluorophenyl)-N-[4-(7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide
CID 162687276
7-(benzenesulfonyl)-4-[(3S)-oxolan-3-yl]oxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
CID 129187114
4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide
CID 162687258
(2S)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(3-methyl-7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide
CID 162687406
2-(1-propan-2-ylpyrazol-3-yl)-N-[4-(3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]acetamide
CID 169116040
4-(oxolan-3-yloxy)pyridine-2-carboxylic acid
CID 63556832
2-(oxolan-3-yloxy)pyridine-4-carboxylic acid
CID 63559237

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide (CID 162687395) is 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide is O=C(Nc1cc(-c2[nH]c3c(O[C@H]4CCOC4)ncnc3c2-c2ccccn2)ccn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide?
The InChIKey is RUDFPTIPLQKTJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c23-22(24,25)21(32)30-15-9-12(4-7-27-15)17-16(14-3-1-2-6-26-14)18-19(31-17)20(29-11-28-18)34-13-5-8-33-10-13/h1-4,6-7,9,11,13,31H,5,8,10H2,(H,27,30,32)/t13-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide?
2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide has a molecular weight of 470.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[4-[(3S)-oxolan-3-yl]oxy-7-pyridin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162687395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).