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

C30H35F2N5O4 — CID 70983631

IUPAC[2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(CO)C3CCC(C(=O)OCC(=O)N(C)C)CC3)nc2)c1
InChIInChI=1S/C30H35F2N5O4/c1-18-12-25(35-27(13-18)36-26-14-21(29(31)32)10-11-33-26)22-8-9-24(34-15-22)23(16-38)19-4-6-20(7-5-19)30(40)41-17-28(39)37(2)3/h8-15,19-20,23,29,38H,4-7,16-17H2,1-3H3,(H,33,35,36)
InChIKeyLVAGUJKVPQMTOL-UHFFFAOYSA-N
MW567.64 g/mol
LogP5.04
Rot. Bonds10

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

[2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 70983631) has the molecular formula C30H35F2N5O4 and a molecular weight of 567.64 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID70983631
Molecular FormulaC30H35F2N5O4
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(CO)C3CCC(C(=O)OCC(=O)N(C)C)CC3)nc2)c1
InChIInChI=1S/C30H35F2N5O4/c1-18-12-25(35-27(13-18)36-26-14-21(29(31)32)10-11-33-26)22-8-9-24(34-15-22)23(16-38)19-4-6-20(7-5-19)30(40)41-17-28(39)37(2)3/h8-15,19-20,23,29,38H,4-7,16-17H2,1-3H3,(H,33,35,36)
InChIKeyLVAGUJKVPQMTOL-UHFFFAOYSA-N
XLogP5.04
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate (CID 70983631) is [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(CO)C3CCC(C(=O)OCC(=O)N(C)C)CC3)nc2)c1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is LVAGUJKVPQMTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O4/c1-18-12-25(35-27(13-18)36-26-14-21(29(31)32)10-11-33-26)22-8-9-24(34-15-22)23(16-38)19-4-6-20(7-5-19)30(40)41-17-28(39)37(2)3/h8-15,19-20,23,29,38H,4-7,16-17H2,1-3H3,(H,33,35,36).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 567.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-2-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70983631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).