3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide

C33H30ClFN4O4 — CID 134165180

About 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide

3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide (PubChem CID 134165180) has the molecular formula C33H30ClFN4O4 and a molecular weight of 601.08 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide
• PubChem CID: 134165180
• Molecular Formula: C33H30ClFN4O4
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.19
• IUPAC Name: 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide
• SMILES: COc1cccc(-c2cccc3c2CCC3Oc2cc(OCc3cncc(C#N)c3)c(CNCCC(N)=O)cc2Cl)c1F
• InChI: InChI=1S/C33H30ClFN4O4/c1-41-29-7-3-6-26(33(29)35)23-4-2-5-25-24(23)8-9-28(25)43-31-14-30(42-19-21-12-20(15-36)16-39-17-21)22(13-27(31)34)18-38-11-10-32(37)40/h2-7,12-14,16-17,28,38H,8-11,18-19H2,1H3,(H2,37,40)
• InChIKey: QTTACEIZBAVOCT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide?

The IUPAC name of 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide (CID 134165180) is 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide.

What is the SMILES notation for 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide?

The canonical SMILES for 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide is COc1cccc(-c2cccc3c2CCC3Oc2cc(OCc3cncc(C#N)c3)c(CNCCC(N)=O)cc2Cl)c1F.

What is the InChIKey of 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide?

The InChIKey is QTTACEIZBAVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O4/c1-41-29-7-3-6-26(33(29)35)23-4-2-5-25-24(23)8-9-28(25)43-31-14-30(42-19-21-12-20(15-36)16-39-17-21)22(13-27(31)34)18-38-11-10-32(37)40/h2-7,12-14,16-17,28,38H,8-11,18-19H2,1H3,(H2,37,40).

What are the key properties of 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide?

3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide has a molecular weight of 601.08 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[4-(2-fluoro-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]propanamide is sourced from PubChem (CID 134165180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).