(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C21H19ClF5N5O3 — CID 163370596

IUPAC(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1C(C(F)(F)F)C1(F)CC1
InChIInChI=1S/C21H19ClF5N5O3/c22-11-2-3-12-13(14(11)23)20(35-18(34)30-12)4-1-7-31(9-20)16(33)10-8-29-32(15(10)28)17(21(25,26)27)19(24)5-6-19/h2-3,8,17H,1,4-7,9,28H2,(H,30,34)/t17?,20-/m0/s1
InChIKeyIIIUCAYVYGGQGS-OZBJMMHXSA-N
MW519.86 g/mol
LogP4.56
Rot. Bonds3

About (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370596) has the molecular formula C21H19ClF5N5O3 and a molecular weight of 519.86 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370596
Molecular FormulaC21H19ClF5N5O3
Molecular Weight519.86 g/mol
Exact Mass519.11
IUPAC Name(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1C(C(F)(F)F)C1(F)CC1
InChIInChI=1S/C21H19ClF5N5O3/c22-11-2-3-12-13(14(11)23)20(35-18(34)30-12)4-1-7-31(9-20)16(33)10-8-29-32(15(10)28)17(21(25,26)27)19(24)5-6-19/h2-3,8,17H,1,4-7,9,28H2,(H,30,34)/t17?,20-/m0/s1
InChIKeyIIIUCAYVYGGQGS-OZBJMMHXSA-N
XLogP4.56
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.86
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one with MolForge

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Related Compounds

(4R)-1'-(5-amino-1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080905
(4R)-1'-[5-amino-1-(1-phenylpropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370643
(4R)-1'-[5-amino-1-[1-(oxan-4-yl)propyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370695
(4R)-1'-[5-amino-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 167080903
(4R)-1'-[5-amino-1-[(3-chlorophenyl)methyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 168272570
(4R)-1'-(5-amino-1-phenylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370625
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]pyridazine-4-carboxamide
CID 165133722
6-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-N-[[4-[(3-cyano-3-fluoroazetidin-1-yl)methyl]phenyl]methyl]pyridazine-4-carboxamide
CID 171352516
6-[(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]pyridazine-4-carboxamide
CID 171355511
(4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370601
(4R)-1'-[5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370687
(4R)-1'-(1-benzylpyrazole-4-carbonyl)-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 171068632

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370596) is (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1C(C(F)(F)F)C1(F)CC1.
What is the InChIKey of (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is IIIUCAYVYGGQGS-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H19ClF5N5O3/c22-11-2-3-12-13(14(11)23)20(35-18(34)30-12)4-1-7-31(9-20)16(33)10-8-29-32(15(10)28)17(21(25,26)27)19(24)5-6-19/h2-3,8,17H,1,4-7,9,28H2,(H,30,34)/t17?,20-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 519.86 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[5-amino-1-[2,2,2-trifluoro-1-(1-fluorocyclopropyl)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).