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

C20H20ClF4N5O3 — CID 163370592

IUPAC(4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCC(C)(n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N)C(F)(F)F
InChIInChI=1S/C20H20ClF4N5O3/c1-18(2,20(23,24)25)30-15(26)10(8-27-30)16(31)29-7-3-6-19(9-29)13-12(28-17(32)33-19)5-4-11(21)14(13)22/h4-5,8H,3,6-7,9,26H2,1-2H3,(H,28,32)/t19-/m0/s1
InChIKeyIFZANVNXXIXSFG-IBGZPJMESA-N
MW489.86 g/mol
LogP4.25
Rot. Bonds2

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

(4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370592) has the molecular formula C20H20ClF4N5O3 and a molecular weight of 489.86 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)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-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370592
Molecular FormulaC20H20ClF4N5O3
Molecular Weight489.86 g/mol
Exact Mass489.12
IUPAC Name(4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESCC(C)(n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N)C(F)(F)F
InChIInChI=1S/C20H20ClF4N5O3/c1-18(2,20(23,24)25)30-15(26)10(8-27-30)16(31)29-7-3-6-19(9-29)13-12(28-17(32)33-19)5-4-11(21)14(13)22/h4-5,8H,3,6-7,9,26H2,1-2H3,(H,28,32)/t19-/m0/s1
InChIKeyIFZANVNXXIXSFG-IBGZPJMESA-N
XLogP4.25
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.86
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)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-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370592) is (4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)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-(1,1,1-trifluoro-2-methylpropan-2-yl)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-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is CC(C)(n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N)C(F)(F)F.
What is the InChIKey of (4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is IFZANVNXXIXSFG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20ClF4N5O3/c1-18(2,20(23,24)25)30-15(26)10(8-27-30)16(31)29-7-3-6-19(9-29)13-12(28-17(32)33-19)5-4-11(21)14(13)22/h4-5,8H,3,6-7,9,26H2,1-2H3,(H,28,32)/t19-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 489.86 g/mol, XLogP of 4.25, 2 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-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).