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

C20H28ClFN6O4 — CID 87210565

IUPACN-[(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
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CC3COCC3C2)c1F
InChIInChI=1S/C20H28ClFN6O4/c21-20-23-17(16(22)18(24-20)27-6-14-9-32-10-15(14)7-27)25-26-19(30)13(8-28(31)11-29)5-12-3-1-2-4-12/h11-15,31H,1-10H2,(H,26,30)(H,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyAFEOULSUUSFVFR-WLYUNCDWSA-N
MW470.93 g/mol
LogP1.84
Rot. Bonds9

About 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

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 (PubChem CID 87210565) has the molecular formula C20H28ClFN6O4 and a molecular weight of 470.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87210565
Molecular FormulaC20H28ClFN6O4
Molecular Weight470.93 g/mol
Exact Mass470.18
IUPAC NameN-[(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
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CC3COCC3C2)c1F
InChIInChI=1S/C20H28ClFN6O4/c21-20-23-17(16(22)18(24-20)27-6-14-9-32-10-15(14)7-27)25-26-19(30)13(8-28(31)11-29)5-12-3-1-2-4-12/h11-15,31H,1-10H2,(H,26,30)(H,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyAFEOULSUUSFVFR-WLYUNCDWSA-N
XLogP1.84
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(N2CC3COCC3C2)c1F.
What is the InChIKey of 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?
The InChIKey is AFEOULSUUSFVFR-WLYUNCDWSA-N. The full InChI is InChI=1S/C20H28ClFN6O4/c21-20-23-17(16(22)18(24-20)27-6-14-9-32-10-15(14)7-27)25-26-19(30)13(8-28(31)11-29)5-12-3-1-2-4-12/h11-15,31H,1-10H2,(H,26,30)(H,23,24,25)/t13-,14?,15?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.93 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87210565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).