2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid

C35H32ClF3N6O4 — CID 122601366

IUPAC2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid
SMILESCc1cc2nc(C3COC(CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3C(=O)O)[nH]c2cc1C
InChIInChI=1S/C35H32ClF3N6O4/c1-18-7-29-30(8-19(18)2)44-34(43-29)32-17-49-23(16-45(32)35(47)48)4-5-24-28(39)14-41-15-31(24)42-33(46)11-25(21-9-22(37)13-40-12-21)20-3-6-26(36)27(38)10-20/h3,6-10,12-15,23,25,32H,4-5,11,16-17H2,1-2H3,(H,42,46)(H,43,44)(H,47,48)/t23?,25-,32?/m0/s1
InChIKeyHGQXKTHNSADVQB-JWALKRTLSA-N
MW693.13 g/mol
LogP7.25
Rot. Bonds9

About 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid

2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid (PubChem CID 122601366) has the molecular formula C35H32ClF3N6O4 and a molecular weight of 693.13 g/mol. Its IUPAC name is 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid
PubChem CID122601366
Molecular FormulaC35H32ClF3N6O4
Molecular Weight693.13 g/mol
Exact Mass692.21
IUPAC Name2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid
SMILESCc1cc2nc(C3COC(CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3C(=O)O)[nH]c2cc1C
InChIInChI=1S/C35H32ClF3N6O4/c1-18-7-29-30(8-19(18)2)44-34(43-29)32-17-49-23(16-45(32)35(47)48)4-5-24-28(39)14-41-15-31(24)42-33(46)11-25(21-9-22(37)13-40-12-21)20-3-6-26(36)27(38)10-20/h3,6-10,12-15,23,25,32H,4-5,11,16-17H2,1-2H3,(H,42,46)(H,43,44)(H,47,48)/t23?,25-,32?/m0/s1
InChIKeyHGQXKTHNSADVQB-JWALKRTLSA-N
XLogP7.25
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.13
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid?
The IUPAC name of 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid (CID 122601366) is 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid?
The canonical SMILES for 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid is Cc1cc2nc(C3COC(CCc4c(F)cncc4NC(=O)C[C@H](c4cncc(F)c4)c4ccc(Cl)c(F)c4)CN3C(=O)O)[nH]c2cc1C.
What is the InChIKey of 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid?
The InChIKey is HGQXKTHNSADVQB-JWALKRTLSA-N. The full InChI is InChI=1S/C35H32ClF3N6O4/c1-18-7-29-30(8-19(18)2)44-34(43-29)32-17-49-23(16-45(32)35(47)48)4-5-24-28(39)14-41-15-31(24)42-33(46)11-25(21-9-22(37)13-40-12-21)20-3-6-26(36)27(38)10-20/h3,6-10,12-15,23,25,32H,4-5,11,16-17H2,1-2H3,(H,42,46)(H,43,44)(H,47,48)/t23?,25-,32?/m0/s1.
What are the key properties of 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid?
2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid has a molecular weight of 693.13 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylic acid is sourced from PubChem (CID 122601366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).