N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide

C24H24FN3O5 — CID 57406427

IUPACN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H24FN3O5/c1-24(2,32)23(31)27-20(14-29)22(30)28-21-5-3-4-19(26-21)15-6-10-17(11-7-15)33-18-12-8-16(25)9-13-18/h3-13,20,29,32H,14H2,1-2H3,(H,27,31)(H,26,28,30)/t20-/m0/s1
InChIKeyLSYJDCCKSYPGEE-FQEVSTJZSA-N
MW453.47 g/mol
LogP2.87
Rot. Bonds8

About N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide

N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 57406427) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide
PubChem CID57406427
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC NameN-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H24FN3O5/c1-24(2,32)23(31)27-20(14-29)22(30)28-21-5-3-4-19(26-21)15-6-10-17(11-7-15)33-18-12-8-16(25)9-13-18/h3-13,20,29,32H,14H2,1-2H3,(H,27,31)(H,26,28,30)/t20-/m0/s1
InChIKeyLSYJDCCKSYPGEE-FQEVSTJZSA-N
XLogP2.87
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide (CID 57406427) is N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is LSYJDCCKSYPGEE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-24(2,32)23(31)27-20(14-29)22(30)28-21-5-3-4-19(26-21)15-6-10-17(11-7-15)33-18-12-8-16(25)9-13-18/h3-13,20,29,32H,14H2,1-2H3,(H,27,31)(H,26,28,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 453.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 57406427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).