2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C31H35Cl2FN6O2 — CID 165373359

IUPAC2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCN1C2CCC1CN(c1ncc(Cc3nc(-c4cc(Cl)cc(Cl)c4)cc(CN4CCC(CC(=O)O)CC4)c3F)cn1)C2
InChIInChI=1S/C31H35Cl2FN6O2/c1-38-25-2-3-26(38)18-40(17-25)31-35-14-20(15-36-31)8-28-30(34)22(16-39-6-4-19(5-7-39)9-29(41)42)12-27(37-28)21-10-23(32)13-24(33)11-21/h10-15,19,25-26H,2-9,16-18H2,1H3,(H,41,42)
InChIKeyOZYUZQBXVBOKOY-UHFFFAOYSA-N
MW613.57 g/mol
LogP5.54
Rot. Bonds8

About 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 165373359) has the molecular formula C31H35Cl2FN6O2 and a molecular weight of 613.57 g/mol. Its IUPAC name is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID165373359
Molecular FormulaC31H35Cl2FN6O2
Molecular Weight613.57 g/mol
Exact Mass612.22
IUPAC Name2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCN1C2CCC1CN(c1ncc(Cc3nc(-c4cc(Cl)cc(Cl)c4)cc(CN4CCC(CC(=O)O)CC4)c3F)cn1)C2
InChIInChI=1S/C31H35Cl2FN6O2/c1-38-25-2-3-26(38)18-40(17-25)31-35-14-20(15-36-31)8-28-30(34)22(16-39-6-4-19(5-7-39)9-29(41)42)12-27(37-28)21-10-23(32)13-24(33)11-21/h10-15,19,25-26H,2-9,16-18H2,1H3,(H,41,42)
InChIKeyOZYUZQBXVBOKOY-UHFFFAOYSA-N
XLogP5.54
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

US11773078, Example 71
CID 165373360
US11773078, Example 215
CID 165373367
US11773078, Example 389
CID 146241091
US11773078, Example 375
CID 146241262
US11773078, Example 388
CID 146241350
US11773078, Example 332
CID 146241482
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11548267
2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
CID 11555296
2-[5-Chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
CID 11706181
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11720887
1-[4-(3-Chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 57761379
1-[4-(3-Chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-2-yl]piperidine-2-carboxylic acid
CID 57761707

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 165373359) is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1C2CCC1CN(c1ncc(Cc3nc(-c4cc(Cl)cc(Cl)c4)cc(CN4CCC(CC(=O)O)CC4)c3F)cn1)C2.
What is the InChIKey of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is OZYUZQBXVBOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2FN6O2/c1-38-25-2-3-26(38)18-40(17-25)31-35-14-20(15-36-31)8-28-30(34)22(16-39-6-4-19(5-7-39)9-29(41)42)12-27(37-28)21-10-23(32)13-24(33)11-21/h10-15,19,25-26H,2-9,16-18H2,1H3,(H,41,42).
What are the key properties of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 613.57 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 165373359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).