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

C28H28FN5O4 — CID 57405903

IUPACN-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide
SMILESCn1cnc(C[C@@H](NC(=O)C(C)(C)O)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1
InChIInChI=1S/C28H28FN5O4/c1-28(2,37)27(36)32-24(15-20-16-34(3)17-30-20)26(35)33-25-6-4-5-23(31-25)18-7-11-21(12-8-18)38-22-13-9-19(29)10-14-22/h4-14,16-17,24,37H,15H2,1-3H3,(H,32,36)(H,31,33,35)/t24-/m1/s1
InChIKeyPQPPPBNUAQSLTN-XMMPIXPASA-N
MW517.56 g/mol
LogP3.85
Rot. Bonds9

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

N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 57405903) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide
PubChem CID57405903
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC NameN-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide
SMILESCn1cnc(C[C@@H](NC(=O)C(C)(C)O)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1
InChIInChI=1S/C28H28FN5O4/c1-28(2,37)27(36)32-24(15-20-16-34(3)17-30-20)26(35)33-25-6-4-5-23(31-25)18-7-11-21(12-8-18)38-22-13-9-19(29)10-14-22/h4-14,16-17,24,37H,15H2,1-3H3,(H,32,36)(H,31,33,35)/t24-/m1/s1
InChIKeyPQPPPBNUAQSLTN-XMMPIXPASA-N
XLogP3.85
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide (CID 57405903) is N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide is Cn1cnc(C[C@@H](NC(=O)C(C)(C)O)C(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.
What is the InChIKey of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is PQPPPBNUAQSLTN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-28(2,37)27(36)32-24(15-20-16-34(3)17-30-20)26(35)33-25-6-4-5-23(31-25)18-7-11-21(12-8-18)38-22-13-9-19(29)10-14-22/h4-14,16-17,24,37H,15H2,1-3H3,(H,32,36)(H,31,33,35)/t24-/m1/s1.
What are the key properties of N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide?
N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 517.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 57405903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).