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

C22H17ClF3N5O3 — CID 163370584

IUPAC(4R)-1'-[5-amino-1-(2,5-difluorophenyl)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)cnn1-c1cc(F)ccc1F
InChIInChI=1S/C22H17ClF3N5O3/c23-13-3-5-15-17(18(13)26)22(34-21(33)29-15)6-1-7-30(10-22)20(32)12-9-28-31(19(12)27)16-8-11(24)2-4-14(16)25/h2-5,8-9H,1,6-7,10,27H2,(H,29,33)/t22-/m0/s1
InChIKeyRNNPCLDFRJEWSA-QFIPXVFZSA-N
MW491.86 g/mol
LogP4.22
Rot. Bonds2

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

(4R)-1'-[5-amino-1-(2,5-difluorophenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370584) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-(2,5-difluorophenyl)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-(2,5-difluorophenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370584
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name(4R)-1'-[5-amino-1-(2,5-difluorophenyl)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)cnn1-c1cc(F)ccc1F
InChIInChI=1S/C22H17ClF3N5O3/c23-13-3-5-15-17(18(13)26)22(34-21(33)29-15)6-1-7-30(10-22)20(32)12-9-28-31(19(12)27)16-8-11(24)2-4-14(16)25/h2-5,8-9H,1,6-7,10,27H2,(H,29,33)/t22-/m0/s1
InChIKeyRNNPCLDFRJEWSA-QFIPXVFZSA-N
XLogP4.22
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1'-[5-amino-1-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370584) is (4R)-1'-[5-amino-1-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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-(2,5-difluorophenyl)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)cnn1-c1cc(F)ccc1F.
What is the InChIKey of (4R)-1'-[5-amino-1-(2,5-difluorophenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is RNNPCLDFRJEWSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c23-13-3-5-15-17(18(13)26)22(34-21(33)29-15)6-1-7-30(10-22)20(32)12-9-28-31(19(12)27)16-8-11(24)2-4-14(16)25/h2-5,8-9H,1,6-7,10,27H2,(H,29,33)/t22-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-(2,5-difluorophenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-(2,5-difluorophenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 491.86 g/mol, XLogP of 4.22, 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-(2,5-difluorophenyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).