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

C24H22FN5O4S — CID 57405219

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H22FN5O4S/c1-35(32,33)30-22(13-18-14-26-15-27-18)24(31)29-23-4-2-3-21(28-23)16-5-9-19(10-6-16)34-20-11-7-17(25)8-12-20/h2-12,14-15,22,30H,13H2,1H3,(H,26,27)(H,28,29,31)/t22-/m0/s1
InChIKeyUJVGQEDJZSEFCP-QFIPXVFZSA-N
MW495.54 g/mol
LogP3.50
Rot. Bonds9

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

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide (PubChem CID 57405219) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide
PubChem CID57405219
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H22FN5O4S/c1-35(32,33)30-22(13-18-14-26-15-27-18)24(31)29-23-4-2-3-21(28-23)16-5-9-19(10-6-16)34-20-11-7-17(25)8-12-20/h2-12,14-15,22,30H,13H2,1H3,(H,26,27)(H,28,29,31)/t22-/m0/s1
InChIKeyUJVGQEDJZSEFCP-QFIPXVFZSA-N
XLogP3.50
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
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]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide (CID 57405219) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide is CS(=O)(=O)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]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?
The InChIKey is UJVGQEDJZSEFCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c1-35(32,33)30-22(13-18-14-26-15-27-18)24(31)29-23-4-2-3-21(28-23)16-5-9-19(10-6-16)34-20-11-7-17(25)8-12-20/h2-12,14-15,22,30H,13H2,1H3,(H,26,27)(H,28,29,31)/t22-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide has a molecular weight of 495.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 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]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide is sourced from PubChem (CID 57405219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).