N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide

C28H23F4N5O4 — CID 171732908

IUPACN-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(F)cc(F)c(F)c2[nH]1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccc(F)c1NC2=O
InChIInChI=1S/C28H23F4N5O4/c1-36(25(38)19-8-15-17(30)9-18(31)22(32)23(15)34-19)20(7-13-5-6-13)26(39)37-12-28(10-14(37)11-33)27(40)35-24-16(29)3-2-4-21(24)41-28/h2-4,8-9,13-14,20,34H,5-7,10,12H2,1H3,(H,35,40)/t14-,20-,28+/m0/s1
InChIKeyRNRLGWKOHQAGBI-PMGMRBTKSA-N
MW569.52 g/mol
LogP3.86
Rot. Bonds5

About N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 171732908) has the molecular formula C28H23F4N5O4 and a molecular weight of 569.52 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID171732908
Molecular FormulaC28H23F4N5O4
Molecular Weight569.52 g/mol
Exact Mass569.17
IUPAC NameN-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(F)cc(F)c(F)c2[nH]1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccc(F)c1NC2=O
InChIInChI=1S/C28H23F4N5O4/c1-36(25(38)19-8-15-17(30)9-18(31)22(32)23(15)34-19)20(7-13-5-6-13)26(39)37-12-28(10-14(37)11-33)27(40)35-24-16(29)3-2-4-21(24)41-28/h2-4,8-9,13-14,20,34H,5-7,10,12H2,1H3,(H,35,40)/t14-,20-,28+/m0/s1
InChIKeyRNRLGWKOHQAGBI-PMGMRBTKSA-N
XLogP3.86
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10454026
1H-indol-2-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 455444
(5-fluoro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4912133
[4-(2-ethoxyphenyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 455390
N-(3-Fluoro-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 53248212
[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 71725020
N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-1H-indole-2-carboxamide;oxalic acid
CID 76311272
4-fluoro-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 166170188
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 15124081
2-[2-(Morpholine-4-carbonyl)-4-phenoxypyrrolidine-1-carbonyl]-1H-indole
CID 110198137
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1H-indole-2-carboxamide
CID 8358704
N-[4-carbamoyl-2-(1-methylpiperidin-4-yl)oxyphenyl]-5-fluoro-1H-indole-2-carboxamide
CID 178300664

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide (CID 171732908) is N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(F)cc(F)c(F)c2[nH]1)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccc(F)c1NC2=O.
What is the InChIKey of N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is RNRLGWKOHQAGBI-PMGMRBTKSA-N. The full InChI is InChI=1S/C28H23F4N5O4/c1-36(25(38)19-8-15-17(30)9-18(31)22(32)23(15)34-19)20(7-13-5-6-13)26(39)37-12-28(10-14(37)11-33)27(40)35-24-16(29)3-2-4-21(24)41-28/h2-4,8-9,13-14,20,34H,5-7,10,12H2,1H3,(H,35,40)/t14-,20-,28+/m0/s1.
What are the key properties of N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 569.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R,2'S)-2'-cyano-5-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6,7-trifluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 171732908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).