N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C22H22ClF3N4O2 — CID 71744393

IUPACN-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2(CCC(F)(F)CC2)OC(N)=N1
InChIInChI=1S/C22H22ClF3N4O2/c1-20(12-21(32-19(27)30-20)6-8-22(25,26)9-7-21)15-10-14(3-4-16(15)24)29-18(31)17-5-2-13(23)11-28-17/h2-5,10-11H,6-9,12H2,1H3,(H2,27,30)(H,29,31)/t20-/m0/s1
InChIKeyVMUQVOVWLSNPNK-FQEVSTJZSA-N
MW466.89 g/mol
LogP5.02
Rot. Bonds3

About N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 71744393) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID71744393
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC NameN-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2(CCC(F)(F)CC2)OC(N)=N1
InChIInChI=1S/C22H22ClF3N4O2/c1-20(12-21(32-19(27)30-20)6-8-22(25,26)9-7-21)15-10-14(3-4-16(15)24)29-18(31)17-5-2-13(23)11-28-17/h2-5,10-11H,6-9,12H2,1H3,(H2,27,30)(H,29,31)/t20-/m0/s1
InChIKeyVMUQVOVWLSNPNK-FQEVSTJZSA-N
XLogP5.02
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 71744393) is N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2(CCC(F)(F)CC2)OC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is VMUQVOVWLSNPNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-20(12-21(32-19(27)30-20)6-8-22(25,26)9-7-21)15-10-14(3-4-16(15)24)29-18(31)17-5-2-13(23)11-28-17/h2-5,10-11H,6-9,12H2,1H3,(H2,27,30)(H,29,31)/t20-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 466.89 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-9,9-difluoro-4-methyl-1-oxa-3-azaspiro[5.5]undec-2-en-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 71744393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).