methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate

C29H34FN5O4 — CID 143758420

About methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate

methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 143758420) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
• PubChem CID: 143758420
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate
• SMILES: COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C2CC2)c(F)cc1N(C(=O)C1CCCCC1)C(C)C
• InChI: InChI=1S/C29H34FN5O4/c1-18(2)35(28(36)21-7-5-4-6-8-21)25-15-24(30)26(14-23(25)29(37)38-3)39-27-22(20-9-10-20)13-19(16-31-27)17-34-32-11-12-33-34/h11-16,18,20-21H,4-10,17H2,1-3H3
• InChIKey: IIGUIKHXKJDPOF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?

The IUPAC name of methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate (CID 143758420) is methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate.

What is the SMILES notation for methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?

The canonical SMILES for methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate is COC(=O)c1cc(Oc2ncc(Cn3nccn3)cc2C2CC2)c(F)cc1N(C(=O)C1CCCCC1)C(C)C.

What is the InChIKey of methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?

The InChIKey is IIGUIKHXKJDPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-18(2)35(28(36)21-7-5-4-6-8-21)25-15-24(30)26(14-23(25)29(37)38-3)39-27-22(20-9-10-20)13-19(16-31-27)17-34-32-11-12-33-34/h11-16,18,20-21H,4-10,17H2,1-3H3.

What are the key properties of methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate?

methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 535.62 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[cyclohexanecarbonyl(propan-2-yl)amino]-5-[[3-cyclopropyl-5-(triazol-2-ylmethyl)-2-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 143758420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).