2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

C30H29ClF6N4O6 — CID 58115610

IUPAC2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCOCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H29ClF6N4O6/c1-45-14-19(15-46-2)41(27(42)23-5-4-18(31)12-38-23)24-10-22(32)25(9-20(24)28(43)44)47-26-21(30(35,36)37)8-17(11-39-26)13-40-7-3-6-29(33,34)16-40/h4-5,8-12,19H,3,6-7,13-16H2,1-2H3,(H,43,44)
InChIKeyWMOFNUSERDLPKB-UHFFFAOYSA-N
MW691.03 g/mol
LogP6.32
Rot. Bonds12

About 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (PubChem CID 58115610) has the molecular formula C30H29ClF6N4O6 and a molecular weight of 691.03 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
PubChem CID58115610
Molecular FormulaC30H29ClF6N4O6
Molecular Weight691.03 g/mol
Exact Mass690.17
IUPAC Name2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCOCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C30H29ClF6N4O6/c1-45-14-19(15-46-2)41(27(42)23-5-4-18(31)12-38-23)24-10-22(32)25(9-20(24)28(43)44)47-26-21(30(35,36)37)8-17(11-39-26)13-40-7-3-6-29(33,34)16-40/h4-5,8-12,19H,3,6-7,13-16H2,1-2H3,(H,43,44)
InChIKeyWMOFNUSERDLPKB-UHFFFAOYSA-N
XLogP6.32
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.03
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (CID 58115610) is 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is COCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The InChIKey is WMOFNUSERDLPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF6N4O6/c1-45-14-19(15-46-2)41(27(42)23-5-4-18(31)12-38-23)24-10-22(32)25(9-20(24)28(43)44)47-26-21(30(35,36)37)8-17(11-39-26)13-40-7-3-6-29(33,34)16-40/h4-5,8-12,19H,3,6-7,13-16H2,1-2H3,(H,43,44).
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid has a molecular weight of 691.03 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 58115610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).