[4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate

C34H43F2N5O5 — CID 118459936

IUPAC[4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate
SMILESCOCCN(C)C(=O)OC(C)CC(=O)C1CCC([C@@](C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C34H43F2N5O5/c1-21-16-27(39-31(17-21)40-30-19-24(32(35)36)12-13-37-30)25-8-11-29(38-20-25)34(3,44)26-9-6-23(7-10-26)28(42)18-22(2)46-33(43)41(4)14-15-45-5/h8,11-13,16-17,19-20,22-23,26,32,44H,6-7,9-10,14-15,18H2,1-5H3,(H,37,39,40)/t22?,23?,26?,34-/m1/s1
InChIKeyGVIKKZXWLUOIDJ-UOZIQZAVSA-N
MW639.74 g/mol
LogP6.60
Rot. Bonds13

About [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate

[4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate (PubChem CID 118459936) has the molecular formula C34H43F2N5O5 and a molecular weight of 639.74 g/mol. Its IUPAC name is [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate
PubChem CID118459936
Molecular FormulaC34H43F2N5O5
Molecular Weight639.74 g/mol
Exact Mass639.32
IUPAC Name[4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate
SMILESCOCCN(C)C(=O)OC(C)CC(=O)C1CCC([C@@](C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1
InChIInChI=1S/C34H43F2N5O5/c1-21-16-27(39-31(17-21)40-30-19-24(32(35)36)12-13-37-30)25-8-11-29(38-20-25)34(3,44)26-9-6-23(7-10-26)28(42)18-22(2)46-33(43)41(4)14-15-45-5/h8,11-13,16-17,19-20,22-23,26,32,44H,6-7,9-10,14-15,18H2,1-5H3,(H,37,39,40)/t22?,23?,26?,34-/m1/s1
InChIKeyGVIKKZXWLUOIDJ-UOZIQZAVSA-N
XLogP6.60
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
The IUPAC name of [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate (CID 118459936) is [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate.
What is the SMILES notation for [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
The canonical SMILES for [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate is COCCN(C)C(=O)OC(C)CC(=O)C1CCC([C@@](C)(O)c2ccc(-c3cc(C)cc(Nc4cc(C(F)F)ccn4)n3)cn2)CC1.
What is the InChIKey of [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
The InChIKey is GVIKKZXWLUOIDJ-UOZIQZAVSA-N. The full InChI is InChI=1S/C34H43F2N5O5/c1-21-16-27(39-31(17-21)40-30-19-24(32(35)36)12-13-37-30)25-8-11-29(38-20-25)34(3,44)26-9-6-23(7-10-26)28(42)18-22(2)46-33(43)41(4)14-15-45-5/h8,11-13,16-17,19-20,22-23,26,32,44H,6-7,9-10,14-15,18H2,1-5H3,(H,37,39,40)/t22?,23?,26?,34-/m1/s1.
What are the key properties of [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate?
[4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate has a molecular weight of 639.74 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexyl]-4-oxobutan-2-yl] N-(2-methoxyethyl)-N-methylcarbamate is sourced from PubChem (CID 118459936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).