[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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Related Compounds

CID 52945186
CID 52945186
CID 70675839
CID 70675839
CID 70982532
CID 70982532
CID 70982609
CID 70982609
CID 70984661
CID 70984661
CID 71003400
CID 71003400
CID 71467949
CID 71467949
CID 71469156
CID 71469156
CID 90124113
CID 90124113
CID 90372742
CID 90372742
CID 90372748
CID 90372748
CID 90372935
CID 90372935

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).