N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C20H28ClFN6O4 — CID 87210062

IUPACN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CC(O)C3(CC3)C2)c1F
InChIInChI=1S/C20H28ClFN6O4/c21-19-23-16(15(22)17(24-19)27-9-14(30)20(10-27)5-6-20)25-26-18(31)13(8-28(32)11-29)7-12-3-1-2-4-12/h11-14,30,32H,1-10H2,(H,26,31)(H,23,24,25)/t13-,14?/m0/s1
InChIKeyGCLKJQKDBYNRAI-LSLKUGRBSA-N
MW470.93 g/mol
LogP1.72
Rot. Bonds9

About N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210062) has the molecular formula C20H28ClFN6O4 and a molecular weight of 470.93 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210062
Molecular FormulaC20H28ClFN6O4
Molecular Weight470.93 g/mol
Exact Mass470.18
IUPAC NameN-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CC(O)C3(CC3)C2)c1F
InChIInChI=1S/C20H28ClFN6O4/c21-19-23-16(15(22)17(24-19)27-9-14(30)20(10-27)5-6-20)25-26-18(31)13(8-28(32)11-29)7-12-3-1-2-4-12/h11-14,30,32H,1-10H2,(H,26,31)(H,23,24,25)/t13-,14?/m0/s1
InChIKeyGCLKJQKDBYNRAI-LSLKUGRBSA-N
XLogP1.72
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-[2-(2-chloro-5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000514
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000516
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000522
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-(fluoromethyl)-6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000523
[(2R)-3-(2-{2-chloro-6-[7-(dimethylamino)-5-azaspiro[2.4]hept-5-yl]-5-fluoro-4-pyrimidinyl}hydrazino)-2-(cyclopentylmethyl)-3-oxopropyl]hydroxyformamide
CID 58000526
N-[(2R)-3-[2-[2-chloro-6-(dimethylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000528
N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000540
[(2R)-3-(2-{2-chloro-5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-pyrrolidinyl]-4-pyrimidinyl}hydrazino)-2-(cyclopentyl methyl)-3-oxopropyl]hydroxyformamide
CID 58000541
((2R)-2-(cyclopentylmethyl)-3-{2-[5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]hept-5-yl)-2-methyl-4-pyrimidinyl]hydrazino}-3-oxopropyl)hydroxyformamide
CID 58000545
N-[(2R)-3-[2-[2-chloro-5-fluoro-6-(propylamino)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000546
N-[(2R)-3-[2-[2-chloro-6-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000550
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[2-ethyl-5-fluoro-6-(1,2-oxazolidin-2-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000555

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 87210062) is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is O=CN(O)C[C@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CC(O)C3(CC3)C2)c1F.
What is the InChIKey of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is GCLKJQKDBYNRAI-LSLKUGRBSA-N. The full InChI is InChI=1S/C20H28ClFN6O4/c21-19-23-16(15(22)17(24-19)27-9-14(30)20(10-27)5-6-20)25-26-18(31)13(8-28(32)11-29)7-12-3-1-2-4-12/h11-14,30,32H,1-10H2,(H,26,31)(H,23,24,25)/t13-,14?/m0/s1.
What are the key properties of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 470.93 g/mol, XLogP of 1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).