(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

C21H15Cl2F3N6O3 — CID 166086701

IUPAC(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1c(Cl)c(-c2ncc(F)cc2F)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C21H15Cl2F3N6O3/c22-10-1-2-12-14(16(10)26)21(35-20(34)29-12)3-4-31(8-21)13(33)7-32-19(27)15(23)18(30-32)17-11(25)5-9(24)6-28-17/h1-2,5-6H,3-4,7-8,27H2,(H,29,34)/t21-/m0/s1
InChIKeyWNTZDIYUNBBBED-NRFANRHFSA-N
MW527.29 g/mol
LogP3.94
Rot. Bonds3

About (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one

(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086701) has the molecular formula C21H15Cl2F3N6O3 and a molecular weight of 527.29 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086701
Molecular FormulaC21H15Cl2F3N6O3
Molecular Weight527.29 g/mol
Exact Mass526.05
IUPAC Name(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1c(Cl)c(-c2ncc(F)cc2F)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C21H15Cl2F3N6O3/c22-10-1-2-12-14(16(10)26)21(35-20(34)29-12)3-4-31(8-21)13(33)7-32-19(27)15(23)18(30-32)17-11(25)5-9(24)6-28-17/h1-2,5-6H,3-4,7-8,27H2,(H,29,34)/t21-/m0/s1
InChIKeyWNTZDIYUNBBBED-NRFANRHFSA-N
XLogP3.94
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.29
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one with MolForge

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Related Compounds

(4R)-1'-[2-(5-amino-3-phenylpyrazol-1-yl)acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 166086634
(4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370667
(4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370622
ethyl (14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
CID 129102399
2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid
CID 165133737
(14S)-14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid
CID 129102398
(4R)-1'-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one;hydrochloride
CID 126568039
(4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370651
4-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 165133763
(4R)-6-chloro-5-fluoro-1'-[2-(4-fluorobenzoyl)-3-(2-trimethylsilylethoxymethyl)imidazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 171068584
[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
CID 155044946
(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 129102161

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The IUPAC name of (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086701) is (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one.
What is the SMILES notation for (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The canonical SMILES for (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1c(Cl)c(-c2ncc(F)cc2F)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is WNTZDIYUNBBBED-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15Cl2F3N6O3/c22-10-1-2-12-14(16(10)26)21(35-20(34)29-12)3-4-31(8-21)13(33)7-32-19(27)15(23)18(30-32)17-11(25)5-9(24)6-28-17/h1-2,5-6H,3-4,7-8,27H2,(H,29,34)/t21-/m0/s1.
What are the key properties of (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 527.29 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-[5-amino-4-chloro-3-(3,5-difluoro-2-pyridinyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).