4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C24H31FN4O3 — CID 123808085

IUPAC4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESC#CCC(NC(=O)C(C)NC)C(=O)N1CC(F)CC1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C24H31FN4O3/c1-4-8-20(28-22(30)15(2)26-3)24(32)29-14-17(25)13-21(29)23(31)27-19-12-7-10-16-9-5-6-11-18(16)19/h1,5-6,9,11,15,17,19-21,26H,7-8,10,12-14H2,2-3H3,(H,27,31)(H,28,30)
InChIKeyHNGPZRBOEGFAQF-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.24
Rot. Bonds7

About 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 123808085) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
PubChem CID123808085
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESC#CCC(NC(=O)C(C)NC)C(=O)N1CC(F)CC1C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C24H31FN4O3/c1-4-8-20(28-22(30)15(2)26-3)24(32)29-14-17(25)13-21(29)23(31)27-19-12-7-10-16-9-5-6-11-18(16)19/h1,5-6,9,11,15,17,19-21,26H,7-8,10,12-14H2,2-3H3,(H,27,31)(H,28,30)
InChIKeyHNGPZRBOEGFAQF-UHFFFAOYSA-N
XLogP1.24
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138069
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
CID 4369343
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 6918762
Smac peptido-mimetic 1
CID 11200722
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 25241640
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11166638
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(dimethylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11329163
(2S)-1-[(2S)-3,3-dimethyl-2-[(2R)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11351234
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 123808085) is 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is C#CCC(NC(=O)C(C)NC)C(=O)N1CC(F)CC1C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is HNGPZRBOEGFAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-4-8-20(28-22(30)15(2)26-3)24(32)29-14-17(25)13-21(29)23(31)27-19-12-7-10-16-9-5-6-11-18(16)19/h1,5-6,9,11,15,17,19-21,26H,7-8,10,12-14H2,2-3H3,(H,27,31)(H,28,30).
What are the key properties of 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123808085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).