2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide

C23H29ClF2N4O4 — CID 86764595

IUPAC2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C23H29ClF2N4O4/c1-14(21(31)27-10-18(25)26)15-4-6-16(7-5-15)34-17-8-9-30(11-17)20-19(24)22(29-13-28-20)33-12-23(2,3)32/h4-7,13-14,17-18,32H,8-12H2,1-3H3,(H,27,31)/t14?,17-/m1/s1
InChIKeyRSUXEXZLONGJBF-FBMWCMRBSA-N
MW498.96 g/mol
LogP3.42
Rot. Bonds10

About 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide

2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide (PubChem CID 86764595) has the molecular formula C23H29ClF2N4O4 and a molecular weight of 498.96 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide
PubChem CID86764595
Molecular FormulaC23H29ClF2N4O4
Molecular Weight498.96 g/mol
Exact Mass498.18
IUPAC Name2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C23H29ClF2N4O4/c1-14(21(31)27-10-18(25)26)15-4-6-16(7-5-15)34-17-8-9-30(11-17)20-19(24)22(29-13-28-20)33-12-23(2,3)32/h4-7,13-14,17-18,32H,8-12H2,1-3H3,(H,27,31)/t14?,17-/m1/s1
InChIKeyRSUXEXZLONGJBF-FBMWCMRBSA-N
XLogP3.42
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide?
The IUPAC name of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide (CID 86764595) is 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide?
The canonical SMILES for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide is CC(C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide?
The InChIKey is RSUXEXZLONGJBF-FBMWCMRBSA-N. The full InChI is InChI=1S/C23H29ClF2N4O4/c1-14(21(31)27-10-18(25)26)15-4-6-16(7-5-15)34-17-8-9-30(11-17)20-19(24)22(29-13-28-20)33-12-23(2,3)32/h4-7,13-14,17-18,32H,8-12H2,1-3H3,(H,27,31)/t14?,17-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide?
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide has a molecular weight of 498.96 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-(2,2-difluoroethyl)propanamide is sourced from PubChem (CID 86764595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).