N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C28H30F5N5O5 — CID 174241997

IUPACN-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN1C(=O)[C@]2(C[C@@H](C#N)N(C(=O)C(CC3CC3)N(C)C(=O)C(CC3CC3)NC(=O)C(F)(F)F)C2)Oc2cc(F)cc(F)c21
InChIInChI=1S/C28H30F5N5O5/c1-36(23(39)19(7-14-3-4-14)35-25(41)28(31,32)33)20(8-15-5-6-15)24(40)38-13-27(11-17(38)12-34)26(42)37(2)22-18(30)9-16(29)10-21(22)43-27/h9-10,14-15,17,19-20H,3-8,11,13H2,1-2H3,(H,35,41)/t17-,19?,20?,27+/m0/s1
InChIKeyCYFJLGOSDUGRFT-ZFHYUQPASA-N
MW611.57 g/mol
LogP2.66
Rot. Bonds8

About N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 174241997) has the molecular formula C28H30F5N5O5 and a molecular weight of 611.57 g/mol. Its IUPAC name is N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID174241997
Molecular FormulaC28H30F5N5O5
Molecular Weight611.57 g/mol
Exact Mass611.22
IUPAC NameN-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN1C(=O)[C@]2(C[C@@H](C#N)N(C(=O)C(CC3CC3)N(C)C(=O)C(CC3CC3)NC(=O)C(F)(F)F)C2)Oc2cc(F)cc(F)c21
InChIInChI=1S/C28H30F5N5O5/c1-36(23(39)19(7-14-3-4-14)35-25(41)28(31,32)33)20(8-15-5-6-15)24(40)38-13-27(11-17(38)12-34)26(42)37(2)22-18(30)9-16(29)10-21(22)43-27/h9-10,14-15,17,19-20H,3-8,11,13H2,1-2H3,(H,35,41)/t17-,19?,20?,27+/m0/s1
InChIKeyCYFJLGOSDUGRFT-ZFHYUQPASA-N
XLogP2.66
TPSA123.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 174241997) is N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CN1C(=O)[C@]2(C[C@@H](C#N)N(C(=O)C(CC3CC3)N(C)C(=O)C(CC3CC3)NC(=O)C(F)(F)F)C2)Oc2cc(F)cc(F)c21.
What is the InChIKey of N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is CYFJLGOSDUGRFT-ZFHYUQPASA-N. The full InChI is InChI=1S/C28H30F5N5O5/c1-36(23(39)19(7-14-3-4-14)35-25(41)28(31,32)33)20(8-15-5-6-15)24(40)38-13-27(11-17(38)12-34)26(42)37(2)22-18(30)9-16(29)10-21(22)43-27/h9-10,14-15,17,19-20H,3-8,11,13H2,1-2H3,(H,35,41)/t17-,19?,20?,27+/m0/s1.
What are the key properties of N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 611.57 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-4-methyl-3-oxospiro[1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 174241997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).