(2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C20H25ClFN5O3S — CID 160681690

IUPAC(2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(CCc2cscn2)c1F
InChIInChI=1S/C20H25ClFN5O3S/c21-20-25-16(6-5-15-10-31-11-24-15)18(22)17(26-20)8-23-19(29)14(9-27(30)12-28)7-13-3-1-2-4-13/h10-14,30H,1-9H2,(H,23,29)/t14-/m1/s1
InChIKeyROFPHZZEQWPHBQ-CQSZACIVSA-N
MW469.97 g/mol
LogP3.17
Rot. Bonds11

About (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 160681690) has the molecular formula C20H25ClFN5O3S and a molecular weight of 469.97 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID160681690
Molecular FormulaC20H25ClFN5O3S
Molecular Weight469.97 g/mol
Exact Mass469.14
IUPAC Name(2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(CCc2cscn2)c1F
InChIInChI=1S/C20H25ClFN5O3S/c21-20-25-16(6-5-15-10-31-11-24-15)18(22)17(26-20)8-23-19(29)14(9-27(30)12-28)7-13-3-1-2-4-13/h10-14,30H,1-9H2,(H,23,29)/t14-/m1/s1
InChIKeyROFPHZZEQWPHBQ-CQSZACIVSA-N
XLogP3.17
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 160681690) is (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(CCc2cscn2)c1F.
What is the InChIKey of (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is ROFPHZZEQWPHBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25ClFN5O3S/c21-20-25-16(6-5-15-10-31-11-24-15)18(22)17(26-20)8-23-19(29)14(9-27(30)12-28)7-13-3-1-2-4-13/h10-14,30H,1-9H2,(H,23,29)/t14-/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 469.97 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-chloro-5-fluoro-6-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 160681690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).