methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate

C34H31ClFN3O4 — CID 145431593

About methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate

methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate (PubChem CID 145431593) has the molecular formula C34H31ClFN3O4 and a molecular weight of 600.09 g/mol. Its IUPAC name is methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate
• PubChem CID: 145431593
• Molecular Formula: C34H31ClFN3O4
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.20
• IUPAC Name: methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate
• SMILES: COC(=O)C(CO)NCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C34H31ClFN3O4/c1-42-34(41)32(19-40)39-18-25-13-30(35)24(14-33(25)43-20-22-11-21(15-37)16-38-17-22)12-23-9-10-28-26(23)6-4-7-27(28)29-5-2-3-8-31(29)36/h2-8,11,13-14,16-17,23,32,39-40H,9-10,12,18-20H2,1H3/t23-,32?/m1/s1
• InChIKey: OZGMNJIDVMTZFW-IYOGPWPASA-N
• XLogP: 5.89
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate?

The IUPAC name of methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate (CID 145431593) is methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate.

What is the SMILES notation for methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate?

The canonical SMILES for methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate is COC(=O)C(CO)NCc1cc(Cl)c(C[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCc1cncc(C#N)c1.

What is the InChIKey of methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate?

The InChIKey is OZGMNJIDVMTZFW-IYOGPWPASA-N. The full InChI is InChI=1S/C34H31ClFN3O4/c1-42-34(41)32(19-40)39-18-25-13-30(35)24(14-33(25)43-20-22-11-21(15-37)16-38-17-22)12-23-9-10-28-26(23)6-4-7-27(28)29-5-2-3-8-31(29)36/h2-8,11,13-14,16-17,23,32,39-40H,9-10,12,18-20H2,1H3/t23-,32?/m1/s1.

What are the key properties of methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate?

methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate has a molecular weight of 600.09 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate is sourced from PubChem (CID 145431593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).