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

C22H17ClF3N5O3 — CID 166086627

IUPAC(4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccc(F)c(F)c2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C22H17ClF3N5O3/c23-12-2-4-15-19(20(12)26)22(34-21(33)28-15)5-6-30(10-22)18(32)9-31-17(27)8-16(29-31)11-1-3-13(24)14(25)7-11/h1-4,7-8H,5-6,9-10,27H2,(H,28,33)/t22-/m0/s1
InChIKeyAYFKITANZMTFNM-QFIPXVFZSA-N
MW491.86 g/mol
LogP3.89
Rot. Bonds3

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

(4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (PubChem CID 166086627) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is (4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
PubChem CID166086627
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name(4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
SMILESNc1cc(-c2ccc(F)c(F)c2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI=1S/C22H17ClF3N5O3/c23-12-2-4-15-19(20(12)26)22(34-21(33)28-15)5-6-30(10-22)18(32)9-31-17(27)8-16(29-31)11-1-3-13(24)14(25)7-11/h1-4,7-8H,5-6,9-10,27H2,(H,28,33)/t22-/m0/s1
InChIKeyAYFKITANZMTFNM-QFIPXVFZSA-N
XLogP3.89
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one (CID 166086627) is (4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is Nc1cc(-c2ccc(F)c(F)c2)nn1CC(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.
What is the InChIKey of (4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
The InChIKey is AYFKITANZMTFNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c23-12-2-4-15-19(20(12)26)22(34-21(33)28-15)5-6-30(10-22)18(32)9-31-17(27)8-16(29-31)11-1-3-13(24)14(25)7-11/h1-4,7-8H,5-6,9-10,27H2,(H,28,33)/t22-/m0/s1.
What are the key properties of (4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one?
(4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one has a molecular weight of 491.86 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[2-[5-amino-3-(3,4-difluorophenyl)pyrazol-1-yl]acetyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166086627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).