(2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide

C25H23FN6O3 — CID 57406605

IUPAC(2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide
SMILESCn1cnc(C[C@H](NC(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(N)=O)c1
InChIInChI=1S/C25H23FN6O3/c1-32-14-18(28-15-32)13-22(24(27)33)30-25(34)31-23-4-2-3-21(29-23)16-5-9-19(10-6-16)35-20-11-7-17(26)8-12-20/h2-12,14-15,22H,13H2,1H3,(H2,27,33)(H2,29,30,31,34)/t22-/m0/s1
InChIKeyIZKNOSJIYNTZHT-QFIPXVFZSA-N
MW474.50 g/mol
LogP3.63
Rot. Bonds8

About (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide

(2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide (PubChem CID 57406605) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide
PubChem CID57406605
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name(2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide
SMILESCn1cnc(C[C@H](NC(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(N)=O)c1
InChIInChI=1S/C25H23FN6O3/c1-32-14-18(28-15-32)13-22(24(27)33)30-25(34)31-23-4-2-3-21(29-23)16-5-9-19(10-6-16)35-20-11-7-17(26)8-12-20/h2-12,14-15,22H,13H2,1H3,(H2,27,33)(H2,29,30,31,34)/t22-/m0/s1
InChIKeyIZKNOSJIYNTZHT-QFIPXVFZSA-N
XLogP3.63
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide?
The IUPAC name of (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide (CID 57406605) is (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide is Cn1cnc(C[C@H](NC(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(N)=O)c1.
What is the InChIKey of (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide?
The InChIKey is IZKNOSJIYNTZHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-32-14-18(28-15-32)13-22(24(27)33)30-25(34)31-23-4-2-3-21(29-23)16-5-9-19(10-6-16)35-20-11-7-17(26)8-12-20/h2-12,14-15,22H,13H2,1H3,(H2,27,33)(H2,29,30,31,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide?
(2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide has a molecular weight of 474.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 57406605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).