N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide

C29H26F2N4O3 — CID 168757723

IUPACN-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide
SMILESC#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)NC(=O)c1cc(F)c3ncccc3c1)C(=O)Nc1ccccc12
InChIInChI=1S/C29H26F2N4O3/c1-4-19-14-29(20-9-5-6-10-22(20)34-27(29)38)16-35(19)26(37)23(15-28(2,3)31)33-25(36)18-12-17-8-7-11-32-24(17)21(30)13-18/h1,5-13,19,23H,14-16H2,2-3H3,(H,33,36)(H,34,38)/t19-,23+,29+/m1/s1
InChIKeyMTWDWRFPBGOTOB-ZCUVOISPSA-N
MW516.55 g/mol
LogP3.73
Rot. Bonds5

About N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide (PubChem CID 168757723) has the molecular formula C29H26F2N4O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide
PubChem CID168757723
Molecular FormulaC29H26F2N4O3
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide
SMILESC#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)NC(=O)c1cc(F)c3ncccc3c1)C(=O)Nc1ccccc12
InChIInChI=1S/C29H26F2N4O3/c1-4-19-14-29(20-9-5-6-10-22(20)34-27(29)38)16-35(19)26(37)23(15-28(2,3)31)33-25(36)18-12-17-8-7-11-32-24(17)21(30)13-18/h1,5-13,19,23H,14-16H2,2-3H3,(H,33,36)(H,34,38)/t19-,23+,29+/m1/s1
InChIKeyMTWDWRFPBGOTOB-ZCUVOISPSA-N
XLogP3.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide (CID 168757723) is N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide is C#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)(C)F)NC(=O)c1cc(F)c3ncccc3c1)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide?
The InChIKey is MTWDWRFPBGOTOB-ZCUVOISPSA-N. The full InChI is InChI=1S/C29H26F2N4O3/c1-4-19-14-29(20-9-5-6-10-22(20)34-27(29)38)16-35(19)26(37)23(15-28(2,3)31)33-25(36)18-12-17-8-7-11-32-24(17)21(30)13-18/h1,5-13,19,23H,14-16H2,2-3H3,(H,33,36)(H,34,38)/t19-,23+,29+/m1/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-2'-ethynyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-8-fluoroquinoline-6-carboxamide is sourced from PubChem (CID 168757723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).