(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide

C25H22FN5O4 — CID 57405057

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
SMILESO=C(CO)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H22FN5O4/c26-17-6-10-20(11-7-17)35-19-8-4-16(5-9-19)21-2-1-3-23(29-21)31-25(34)22(30-24(33)14-32)12-18-13-27-15-28-18/h1-11,13,15,22,32H,12,14H2,(H,27,28)(H,30,33)(H,29,31,34)/t22-/m0/s1
InChIKeyYJWVAIOANBZRQP-QFIPXVFZSA-N
MW475.48 g/mol
LogP3.06
Rot. Bonds9

About (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 57405057) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
PubChem CID57405057
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
SMILESO=C(CO)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H22FN5O4/c26-17-6-10-20(11-7-17)35-19-8-4-16(5-9-19)21-2-1-3-23(29-21)31-25(34)22(30-24(33)14-32)12-18-13-27-15-28-18/h1-11,13,15,22,32H,12,14H2,(H,27,28)(H,30,33)(H,29,31,34)/t22-/m0/s1
InChIKeyYJWVAIOANBZRQP-QFIPXVFZSA-N
XLogP3.06
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide (CID 57405057) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide is O=C(CO)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is YJWVAIOANBZRQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN5O4/c26-17-6-10-20(11-7-17)35-19-8-4-16(5-9-19)21-2-1-3-23(29-21)31-25(34)22(30-24(33)14-32)12-18-13-27-15-28-18/h1-11,13,15,22,32H,12,14H2,(H,27,28)(H,30,33)(H,29,31,34)/t22-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 475.48 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-2-[(2-hydroxyacetyl)amino]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 57405057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).