3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid

C28H24ClFN6O3 — CID 126531710

IUPAC3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(-c2cc(C(=O)O)[nH]n2)ccc1F
InChIInChI=1S/C28H24ClFN6O3/c1-14(18-9-16(4-6-21(18)30)23-10-24(26(37)38)36-35-23)34-25-19-8-15(5-7-22(19)31-13-20(25)29)17-11-32-27(33-12-17)28(2,3)39/h4-14,39H,1-3H3,(H,31,34)(H,35,36)(H,37,38)
InChIKeyINKIBAGEBIQQJH-UHFFFAOYSA-N
MW546.99 g/mol
LogP5.97
Rot. Bonds7

About 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid

3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 126531710) has the molecular formula C28H24ClFN6O3 and a molecular weight of 546.99 g/mol. Its IUPAC name is 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID126531710
Molecular FormulaC28H24ClFN6O3
Molecular Weight546.99 g/mol
Exact Mass546.16
IUPAC Name3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(-c2cc(C(=O)O)[nH]n2)ccc1F
InChIInChI=1S/C28H24ClFN6O3/c1-14(18-9-16(4-6-21(18)30)23-10-24(26(37)38)36-35-23)34-25-19-8-15(5-7-22(19)31-13-20(25)29)17-11-32-27(33-12-17)28(2,3)39/h4-14,39H,1-3H3,(H,31,34)(H,35,36)(H,37,38)
InChIKeyINKIBAGEBIQQJH-UHFFFAOYSA-N
XLogP5.97
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid (CID 126531710) is 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(-c2cc(C(=O)O)[nH]n2)ccc1F.
What is the InChIKey of 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is INKIBAGEBIQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O3/c1-14(18-9-16(4-6-21(18)30)23-10-24(26(37)38)36-35-23)34-25-19-8-15(5-7-22(19)31-13-20(25)29)17-11-32-27(33-12-17)28(2,3)39/h4-14,39H,1-3H3,(H,31,34)(H,35,36)(H,37,38).
What are the key properties of 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 546.99 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 126531710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).