[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate

C37H50FN5O5 — CID 162781216

About [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate (PubChem CID 162781216) has the molecular formula C37H50FN5O5 and a molecular weight of 663.84 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate
• PubChem CID: 162781216
• Molecular Formula: C37H50FN5O5
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.38
• IUPAC Name: [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC[C@H](F)CO)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
• InChI: InChI=1S/C37H50FN5O5/c1-24(2)43-22-31(19-41-43)30-15-16-39-35(18-30)42(21-26-5-7-27(8-6-26)29-11-14-34(47-4)25(3)17-29)36(45)28-9-12-33(13-10-28)48-37(46)40-20-32(38)23-44/h11,14-19,22,24,26-28,32-33,44H,5-10,12-13,20-21,23H2,1-4H3,(H,40,46)/t26?,27?,28?,32-,33?/m0/s1
• InChIKey: YUYCSXZXORCREQ-AWQGYULYSA-N
• XLogP: 6.77
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate?

The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate (CID 162781216) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate.

What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate?

The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC[C@H](F)CO)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C.

What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate?

The InChIKey is YUYCSXZXORCREQ-AWQGYULYSA-N. The full InChI is InChI=1S/C37H50FN5O5/c1-24(2)43-22-31(19-41-43)30-15-16-39-35(18-30)42(21-26-5-7-27(8-6-26)29-11-14-34(47-4)25(3)17-29)36(45)28-9-12-33(13-10-28)48-37(46)40-20-32(38)23-44/h11,14-19,22,24,26-28,32-33,44H,5-10,12-13,20-21,23H2,1-4H3,(H,40,46)/t26?,27?,28?,32-,33?/m0/s1.

What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate?

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate has a molecular weight of 663.84 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-[(2S)-2-fluoro-3-hydroxypropyl]carbamate is sourced from PubChem (CID 162781216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).