(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene

C33H31ClFN3O4 — CID 145431296

About (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene (PubChem CID 145431296) has the molecular formula C33H31ClFN3O4 and a molecular weight of 588.08 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene
• PubChem CID: 145431296
• Molecular Formula: C33H31ClFN3O4
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.20
• IUPAC Name: (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene
• SMILES: Cc1cc(OCc2cncc(C#N)c2)c(CN[C@H](CO)C(=O)O)cc1Cl.Fc1ccccc1-c1cccc2c1CCC2
• InChI: InChI=1S/C18H18ClN3O4.C15H13F/c1-11-2-17(26-10-13-3-12(5-20)6-21-7-13)14(4-15(11)19)8-22-16(9-23)18(24)25;16-15-10-2-1-7-14(15)13-9-4-6-11-5-3-8-12(11)13/h2-4,6-7,16,22-23H,8-10H2,1H3,(H,24,25);1-2,4,6-7,9-10H,3,5,8H2/t16-;/m1./s1
• InChIKey: INXNGHVKENSSHO-PKLMIRHRSA-N
• XLogP: 6.01
• TPSA: 115.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

The IUPAC name of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene (CID 145431296) is (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene.

What is the SMILES notation for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

The canonical SMILES for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene is Cc1cc(OCc2cncc(C#N)c2)c(CN[C@H](CO)C(=O)O)cc1Cl.Fc1ccccc1-c1cccc2c1CCC2.

What is the InChIKey of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

The InChIKey is INXNGHVKENSSHO-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H18ClN3O4.C15H13F/c1-11-2-17(26-10-13-3-12(5-20)6-21-7-13)14(4-15(11)19)8-22-16(9-23)18(24)25;16-15-10-2-1-7-14(15)13-9-4-6-11-5-3-8-12(11)13/h2-4,6-7,16,22-23H,8-10H2,1H3,(H,24,25);1-2,4,6-7,9-10H,3,5,8H2/t16-;/m1./s1.

What are the key properties of (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene?

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene has a molecular weight of 588.08 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 145431296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).