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

C20H30ClFN6O3 — CID 89412907

IUPACN-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCC1(C)CCN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C20H30ClFN6O3/c1-20(2)7-8-27(11-20)17-15(22)16(23-19(21)24-17)25-26-18(30)14(10-28(31)12-29)9-13-5-3-4-6-13/h12-14,31H,3-11H2,1-2H3,(H,26,30)(H,23,24,25)/t14-/m1/s1
InChIKeyJMBSVKYDDQUVPS-CQSZACIVSA-N
MW456.95 g/mol
LogP2.99
Rot. Bonds9

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

N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 89412907) has the molecular formula C20H30ClFN6O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID89412907
Molecular FormulaC20H30ClFN6O3
Molecular Weight456.95 g/mol
Exact Mass456.21
IUPAC NameN-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCC1(C)CCN(c2nc(Cl)nc(NNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2F)C1
InChIInChI=1S/C20H30ClFN6O3/c1-20(2)7-8-27(11-20)17-15(22)16(23-19(21)24-17)25-26-18(30)14(10-28(31)12-29)9-13-5-3-4-6-13/h12-14,31H,3-11H2,1-2H3,(H,26,30)(H,23,24,25)/t14-/m1/s1
InChIKeyJMBSVKYDDQUVPS-CQSZACIVSA-N
XLogP2.99
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 52.99
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 89412907) is N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-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-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is CC1(C)CCN(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-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is JMBSVKYDDQUVPS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H30ClFN6O3/c1-20(2)7-8-27(11-20)17-15(22)16(23-19(21)24-17)25-26-18(30)14(10-28(31)12-29)9-13-5-3-4-6-13/h12-14,31H,3-11H2,1-2H3,(H,26,30)(H,23,24,25)/t14-/m1/s1.
What are the key properties of N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 456.95 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-[2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 89412907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).