2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

C28H25BrF6N4O4 — CID 42597402

IUPAC2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCC(C)N(C(=O)c1ccc(Br)cn1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H25BrF6N4O4/c1-15(2)39(25(40)21-5-4-17(29)12-36-21)22-10-20(30)23(9-18(22)26(41)42)43-24-19(28(33,34)35)8-16(11-37-24)13-38-7-3-6-27(31,32)14-38/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H,41,42)
InChIKeyYMCOLHHAFUKWSJ-UHFFFAOYSA-N
MW675.42 g/mol
LogP7.17
Rot. Bonds8

About 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid

2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (PubChem CID 42597402) has the molecular formula C28H25BrF6N4O4 and a molecular weight of 675.42 g/mol. Its IUPAC name is 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
PubChem CID42597402
Molecular FormulaC28H25BrF6N4O4
Molecular Weight675.42 g/mol
Exact Mass674.10
IUPAC Name2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCC(C)N(C(=O)c1ccc(Br)cn1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C28H25BrF6N4O4/c1-15(2)39(25(40)21-5-4-17(29)12-36-21)22-10-20(30)23(9-18(22)26(41)42)43-24-19(28(33,34)35)8-16(11-37-24)13-38-7-3-6-27(31,32)14-38/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H,41,42)
InChIKeyYMCOLHHAFUKWSJ-UHFFFAOYSA-N
XLogP7.17
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.42
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-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-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid (CID 42597402) is 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is CC(C)N(C(=O)c1ccc(Br)cn1)c1cc(F)c(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The InChIKey is YMCOLHHAFUKWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrF6N4O4/c1-15(2)39(25(40)21-5-4-17(29)12-36-21)22-10-20(30)23(9-18(22)26(41)42)43-24-19(28(33,34)35)8-16(11-37-24)13-38-7-3-6-27(31,32)14-38/h4-5,8-12,15H,3,6-7,13-14H2,1-2H3,(H,41,42).
What are the key properties of 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid?
2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid has a molecular weight of 675.42 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyridine-2-carbonyl)-propan-2-ylamino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 42597402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).