2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C31H36ClF3N6O3 — CID 171498672

IUPAC2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCc1cc(Cl)cc(-c2cc(CN3CCC(CC(=O)O)CC3)cc(Oc3cnc(N4CCN(C(C)C(F)(F)F)CC4)nc3)n2)c1
InChIInChI=1S/C31H36ClF3N6O3/c1-20-11-24(16-25(32)12-20)27-13-23(19-39-5-3-22(4-6-39)15-29(42)43)14-28(38-27)44-26-17-36-30(37-18-26)41-9-7-40(8-10-41)21(2)31(33,34)35/h11-14,16-18,21-22H,3-10,15,19H2,1-2H3,(H,42,43)
InChIKeyJGFOBIDNSLAWHL-UHFFFAOYSA-N
MW633.12 g/mol
LogP6.05
Rot. Bonds9

About 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 171498672) has the molecular formula C31H36ClF3N6O3 and a molecular weight of 633.12 g/mol. Its IUPAC name is 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID171498672
Molecular FormulaC31H36ClF3N6O3
Molecular Weight633.12 g/mol
Exact Mass632.25
IUPAC Name2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCc1cc(Cl)cc(-c2cc(CN3CCC(CC(=O)O)CC3)cc(Oc3cnc(N4CCN(C(C)C(F)(F)F)CC4)nc3)n2)c1
InChIInChI=1S/C31H36ClF3N6O3/c1-20-11-24(16-25(32)12-20)27-13-23(19-39-5-3-22(4-6-39)15-29(42)43)14-28(38-27)44-26-17-36-30(37-18-26)41-9-7-40(8-10-41)21(2)31(33,34)35/h11-14,16-18,21-22H,3-10,15,19H2,1-2H3,(H,42,43)
InChIKeyJGFOBIDNSLAWHL-UHFFFAOYSA-N
XLogP6.05
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241771
2-[1-[[2-[2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498920
2-[1-[[2-[2-[4-(2-aminoacetyl)piperazin-1-yl]pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498942
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(4-hydroxybutan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241839
2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241338
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498335
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498761
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498685
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146251882
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 171498556
4-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(methylcarbamoyloxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]pentanoic acid
CID 146241116

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 171498672) is 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is Cc1cc(Cl)cc(-c2cc(CN3CCC(CC(=O)O)CC3)cc(Oc3cnc(N4CCN(C(C)C(F)(F)F)CC4)nc3)n2)c1.
What is the InChIKey of 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is JGFOBIDNSLAWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N6O3/c1-20-11-24(16-25(32)12-20)27-13-23(19-39-5-3-22(4-6-39)15-29(42)43)14-28(38-27)44-26-17-36-30(37-18-26)41-9-7-40(8-10-41)21(2)31(33,34)35/h11-14,16-18,21-22H,3-10,15,19H2,1-2H3,(H,42,43).
What are the key properties of 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 633.12 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(3-chloro-5-methylphenyl)-6-[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 171498672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).