N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C19H28ClFN6O4 — CID 58000540

IUPACN-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCCC1(O)CN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C19H28ClFN6O4/c1-2-19(30)9-26(10-19)16-14(21)15(22-18(20)23-16)24-25-17(29)13(8-27(31)11-28)7-12-5-3-4-6-12/h11-13,30-31H,2-10H2,1H3,(H,25,29)(H,22,23,24)/t13-/m1/s1
InChIKeyUVVNPYGXEACOTB-CYBMUJFWSA-N
MW458.92 g/mol
LogP1.72
Rot. Bonds10

About N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000540) has the molecular formula C19H28ClFN6O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000540
Molecular FormulaC19H28ClFN6O4
Molecular Weight458.92 g/mol
Exact Mass458.18
IUPAC NameN-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCCC1(O)CN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C19H28ClFN6O4/c1-2-19(30)9-26(10-19)16-14(21)15(22-18(20)23-16)24-25-17(29)13(8-27(31)11-28)7-12-5-3-4-6-12/h11-13,30-31H,2-10H2,1H3,(H,25,29)(H,22,23,24)/t13-/m1/s1
InChIKeyUVVNPYGXEACOTB-CYBMUJFWSA-N
XLogP1.72
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of 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) is N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CCC1(O)CN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1.
What is the InChIKey of N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is UVVNPYGXEACOTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H28ClFN6O4/c1-2-19(30)9-26(10-19)16-14(21)15(22-18(20)23-16)24-25-17(29)13(8-27(31)11-28)7-12-5-3-4-6-12/h11-13,30-31H,2-10H2,1H3,(H,25,29)(H,22,23,24)/t13-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 458.92 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[2-chloro-6-(3-ethyl-3-hydroxyazetidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).