(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C22H32ClFN6O3 — CID 159397565

IUPAC(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(N2CCN3CCC[C@H]3C2)c1F
InChIInChI=1S/C22H32ClFN6O3/c23-22-26-18(19(24)20(27-22)29-9-8-28-7-3-6-17(28)13-29)11-25-21(32)16(12-30(33)14-31)10-15-4-1-2-5-15/h14-17,33H,1-13H2,(H,25,32)/t16-,17+/m1/s1
InChIKeyLMXTTYLHYLHBTC-SJORKVTESA-N
MW482.99 g/mol
LogP2.21
Rot. Bonds9

About (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 159397565) has the molecular formula C22H32ClFN6O3 and a molecular weight of 482.99 g/mol. Its IUPAC name is (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID159397565
Molecular FormulaC22H32ClFN6O3
Molecular Weight482.99 g/mol
Exact Mass482.22
IUPAC Name(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(N2CCN3CCC[C@H]3C2)c1F
InChIInChI=1S/C22H32ClFN6O3/c23-22-26-18(19(24)20(27-22)29-9-8-28-7-3-6-17(28)13-29)11-25-21(32)16(12-30(33)14-31)10-15-4-1-2-5-15/h14-17,33H,1-13H2,(H,25,32)/t16-,17+/m1/s1
InChIKeyLMXTTYLHYLHBTC-SJORKVTESA-N
XLogP2.21
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-N-[[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-fluoro-2-methylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 160900524
(2R)-N-[[6-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 148925326
(2R)-N-[[2-chloro-5-fluoro-6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159829698
(2R)-N-[[2-chloro-5-fluoro-6-[(2S)-4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 158257250
N-[3-[2-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 123567283
N-[3-[2-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 143803904
(2R)-N-[[6-(azetidin-1-yl)-5-fluoro-2-methylsulfanylpyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159087849
(2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 162024781
N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 89412907
N-[(2R)-3-[2-[6-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210565
(2R)-N-[(6-butyl-5-fluoro-2-methylpyrimidin-4-yl)methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 159937964
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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 159397565) is (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(N2CCN3CCC[C@H]3C2)c1F.
What is the InChIKey of (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is LMXTTYLHYLHBTC-SJORKVTESA-N. The full InChI is InChI=1S/C22H32ClFN6O3/c23-22-26-18(19(24)20(27-22)29-9-8-28-7-3-6-17(28)13-29)11-25-21(32)16(12-30(33)14-31)10-15-4-1-2-5-15/h14-17,33H,1-13H2,(H,25,32)/t16-,17+/m1/s1.
What are the key properties of (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 482.99 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-5-fluoropyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 159397565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).