N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide

C27H32FN5O2 — CID 12002637

IUPACN-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)C(N)Cc1c[nH]c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C27H32FN5O2/c28-19-7-21(12-29)33(14-19)25(34)23(30)6-18-13-31-24-2-1-20(8-22(18)24)32-26(35)27-9-15-3-16(10-27)5-17(4-15)11-27/h1-2,8,13,15-17,19,21,23,31H,3-7,9-11,14,30H2,(H,32,35)/t15?,16?,17?,19-,21-,23?,27?/m0/s1
InChIKeyIECADCULZMRKHB-DAAKEONHSA-N
MW477.58 g/mol
LogP3.66
Rot. Bonds5

About N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide

N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide (PubChem CID 12002637) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide
PubChem CID12002637
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC NameN-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)C(N)Cc1c[nH]c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C27H32FN5O2/c28-19-7-21(12-29)33(14-19)25(34)23(30)6-18-13-31-24-2-1-20(8-22(18)24)32-26(35)27-9-15-3-16(10-27)5-17(4-15)11-27/h1-2,8,13,15-17,19,21,23,31H,3-7,9-11,14,30H2,(H,32,35)/t15?,16?,17?,19-,21-,23?,27?/m0/s1
InChIKeyIECADCULZMRKHB-DAAKEONHSA-N
XLogP3.66
TPSA115.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea
CID 70999217
(2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003410
N-[3-[(2S)-2-amino-3-[(2R)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]pentanamide
CID 91598331
1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12003709
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12002536
(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 171349502
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
[3-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl] N-(3,5-difluorophenyl)carbamate
CID 68940083
1-[2-amino-3-(5-nitro-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 68940086
1-(4-acetylphenyl)-3-[3-[2-amino-3-(2-ethynylpyrrolidin-1-yl)-3-oxopropyl]-1H-indol-5-yl]urea
CID 87629813
4-fluoro-1-[(2S)-2-(4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 91424704
N-[6-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]oxy]-3-pyridinyl]acetamide
CID 12003316

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide (CID 12002637) is N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide is N#C[C@@H]1C[C@H](F)CN1C(=O)C(N)Cc1c[nH]c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide?
The InChIKey is IECADCULZMRKHB-DAAKEONHSA-N. The full InChI is InChI=1S/C27H32FN5O2/c28-19-7-21(12-29)33(14-19)25(34)23(30)6-18-13-31-24-2-1-20(8-22(18)24)32-26(35)27-9-15-3-16(10-27)5-17(4-15)11-27/h1-2,8,13,15-17,19,21,23,31H,3-7,9-11,14,30H2,(H,32,35)/t15?,16?,17?,19-,21-,23?,27?/m0/s1.
What are the key properties of N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide?
N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide is sourced from PubChem (CID 12002637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).