[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate

C29H34F5N5O6 — CID 126706059

IUPAC[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)OC(C)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1
InChIInChI=1S/C29H34F5N5O6/c1-18(45-26(41)16-44-25(40)15-43-3)27(42)38-9-5-19(6-10-38)20-12-23(36-24(13-20)39-11-7-28(30,31)17-39)37(2)22-14-21(4-8-35-22)29(32,33)34/h4,8,12-14,18-19H,5-7,9-11,15-17H2,1-3H3
InChIKeyHNCANLDDWWNSNC-UHFFFAOYSA-N
MW643.61 g/mol
LogP3.94
Rot. Bonds10

About [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate

[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate (PubChem CID 126706059) has the molecular formula C29H34F5N5O6 and a molecular weight of 643.61 g/mol. Its IUPAC name is [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate
PubChem CID126706059
Molecular FormulaC29H34F5N5O6
Molecular Weight643.61 g/mol
Exact Mass643.24
IUPAC Name[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)OC(C)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1
InChIInChI=1S/C29H34F5N5O6/c1-18(45-26(41)16-44-25(40)15-43-3)27(42)38-9-5-19(6-10-38)20-12-23(36-24(13-20)39-11-7-28(30,31)17-39)37(2)22-14-21(4-8-35-22)29(32,33)34/h4,8,12-14,18-19H,5-7,9-11,15-17H2,1-3H3
InChIKeyHNCANLDDWWNSNC-UHFFFAOYSA-N
XLogP3.94
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.61
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate (CID 126706059) is [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)OC(C)C(=O)N1CCC(c2cc(N3CCC(F)(F)C3)nc(N(C)c3cc(C(F)(F)F)ccn3)c2)CC1.
What is the InChIKey of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate?
The InChIKey is HNCANLDDWWNSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N5O6/c1-18(45-26(41)16-44-25(40)15-43-3)27(42)38-9-5-19(6-10-38)20-12-23(36-24(13-20)39-11-7-28(30,31)17-39)37(2)22-14-21(4-8-35-22)29(32,33)34/h4,8,12-14,18-19H,5-7,9-11,15-17H2,1-3H3.
What are the key properties of [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate?
[2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate has a molecular weight of 643.61 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 126706059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).