propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

C29H34F2N4O3 — CID 70982551

IUPACpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C29H34F2N4O3/c1-4-13-38-28(36)19-5-8-22(9-6-19)29(3,37)24-10-7-21(17-33-24)23-14-18(2)15-26(34-23)35-25-16-20(27(30)31)11-12-32-25/h7,10-12,14-17,19,22,27,37H,4-6,8-9,13H2,1-3H3,(H,32,34,35)
InChIKeyDDLASBMBJSBWNH-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.50
Rot. Bonds9

About propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate

propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 70982551) has the molecular formula C29H34F2N4O3 and a molecular weight of 524.61 g/mol. Its IUPAC name is propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID70982551
Molecular FormulaC29H34F2N4O3
Molecular Weight524.61 g/mol
Exact Mass524.26
IUPAC Namepropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCCCOC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C29H34F2N4O3/c1-4-13-38-28(36)19-5-8-22(9-6-19)29(3,37)24-10-7-21(17-33-24)23-14-18(2)15-26(34-23)35-25-16-20(27(30)31)11-12-32-25/h7,10-12,14-17,19,22,27,37H,4-6,8-9,13H2,1-3H3,(H,32,34,35)
InChIKeyDDLASBMBJSBWNH-UHFFFAOYSA-N
XLogP6.50
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 70982551) is propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is CCCOC(=O)C1CCC(C(C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1.
What is the InChIKey of propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is DDLASBMBJSBWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O3/c1-4-13-38-28(36)19-5-8-22(9-6-19)29(3,37)24-10-7-21(17-33-24)23-14-18(2)15-26(34-23)35-25-16-20(27(30)31)11-12-32-25/h7,10-12,14-17,19,22,27,37H,4-6,8-9,13H2,1-3H3,(H,32,34,35).
What are the key properties of propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate?
propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70982551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).