N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide

C21H18F3N5O3 — CID 176975180

IUPACN-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide
SMILESO=C(CN1C(=O)C2(CC(Oc3ccc4[nH]ncc4n3)C2)c2c(F)cccc21)NCC(F)F
InChIInChI=1S/C21H18F3N5O3/c22-12-2-1-3-15-19(12)21(20(31)29(15)10-17(30)25-9-16(23)24)6-11(7-21)32-18-5-4-13-14(27-18)8-26-28-13/h1-5,8,11,16H,6-7,9-10H2,(H,25,30)(H,26,28)
InChIKeyJRMKJKUKPGEMJQ-UHFFFAOYSA-N
MW445.40 g/mol
LogP2.30
Rot. Bonds6

About N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide

N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide (PubChem CID 176975180) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide
PubChem CID176975180
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC NameN-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide
SMILESO=C(CN1C(=O)C2(CC(Oc3ccc4[nH]ncc4n3)C2)c2c(F)cccc21)NCC(F)F
InChIInChI=1S/C21H18F3N5O3/c22-12-2-1-3-15-19(12)21(20(31)29(15)10-17(30)25-9-16(23)24)6-11(7-21)32-18-5-4-13-14(27-18)8-26-28-13/h1-5,8,11,16H,6-7,9-10H2,(H,25,30)(H,26,28)
InChIKeyJRMKJKUKPGEMJQ-UHFFFAOYSA-N
XLogP2.30
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975260
4-[2-[2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetyl]morpholine-3-carbonitrile
CID 176975221
8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one
CID 176975580
2-[4'-bromo-4-(1H-indazol-5-yloxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975407
5-[4-chloro-1-[2-(2,2-difluoroethylamino)-2-oxoethyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carbonyl]-1H-indazole-3-carboxamide
CID 145350433
2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 130323550
4-bromo-1-[2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl]-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 130323576
1'-(1H-indazole-5-carbonyl)-4-methyl-1-(2-oxopropyl)spiro[indole-3,4'-piperidine]-2-one
CID 130323752
4-chloro-5-fluoro-1'-(1H-pyrazolo[4,3-d]pyrimidine-5-carbonyl)-1-(5,5,5-trifluoro-2-oxopentyl)spiro[indole-3,4'-piperidine]-2-one
CID 159808341
4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane
CID 176975599
1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile
CID 176975426
2-(4'-bromo-2'-oxospiro[azetidine-3,3'-indole]-1'-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 130323517

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide (CID 176975180) is N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide is O=C(CN1C(=O)C2(CC(Oc3ccc4[nH]ncc4n3)C2)c2c(F)cccc21)NCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide?
The InChIKey is JRMKJKUKPGEMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c22-12-2-1-3-15-19(12)21(20(31)29(15)10-17(30)25-9-16(23)24)6-11(7-21)32-18-5-4-13-14(27-18)8-26-28-13/h1-5,8,11,16H,6-7,9-10H2,(H,25,30)(H,26,28).
What are the key properties of N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide?
N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide has a molecular weight of 445.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[4'-fluoro-2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetamide is sourced from PubChem (CID 176975180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).