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

C37H50FN5O4 — CID 162781240

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

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-fluoropropyl)carbamate (PubChem CID 162781240) has the molecular formula C37H50FN5O4 and a molecular weight of 647.84 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-(2-fluoropropyl)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-(2-fluoropropyl)carbamate
• PubChem CID: 162781240
• Molecular Formula: C37H50FN5O4
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.38
• IUPAC Name: [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-fluoropropyl)carbamate
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCC(C)F)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C
• InChI: InChI=1S/C37H50FN5O4/c1-24(2)43-23-32(21-41-43)31-16-17-39-35(19-31)42(36(44)29-10-13-33(14-11-29)47-37(45)40-20-26(4)38)22-27-6-8-28(9-7-27)30-12-15-34(46-5)25(3)18-30/h12,15-19,21,23-24,26-29,33H,6-11,13-14,20,22H2,1-5H3,(H,40,45)
• InChIKey: TYNYLBDPOBUTFX-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-fluoropropyl)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-(2-fluoropropyl)carbamate (CID 162781240) is [4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-fluoropropyl)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-(2-fluoropropyl)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-(2-fluoropropyl)carbamate is COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCC(C)F)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-(2-fluoropropyl)carbamate?

The InChIKey is TYNYLBDPOBUTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN5O4/c1-24(2)43-23-32(21-41-43)31-16-17-39-35(19-31)42(36(44)29-10-13-33(14-11-29)47-37(45)40-20-26(4)38)22-27-6-8-28(9-7-27)30-12-15-34(46-5)25(3)18-30/h12,15-19,21,23-24,26-29,33H,6-11,13-14,20,22H2,1-5H3,(H,40,45).

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-(2-fluoropropyl)carbamate?

[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-fluoropropyl)carbamate has a molecular weight of 647.84 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-fluoropropyl)carbamate is sourced from PubChem (CID 162781240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).